benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one

C98H112N14O16 — CID 167577794

IUPACbenzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one
SMILESCN1CCN(C(=O)OCc2ccccc2)CC1c1ccc2c(c1)oc(=O)n2C.CN1CCNCC1c1ccc2c(c1)oc(=O)n2C.Cn1c(=O)oc2cc(C3CN(C(=O)OCc4ccccc4)CC(C)(C)N3C(=O)NCCCCc3ccccc3)ccc21.Cn1c(=O)oc2cc(C3CN(C(=O)OCc4ccccc4)CCN3C(=O)NCCCCc3ccccc3)ccc21
InChIInChI=1S/C33H38N4O5.C31H34N4O5.C21H23N3O4.C13H17N3O2/c1-33(2)23-36(32(40)41-22-25-15-8-5-9-16-25)21-28(26-17-18-27-29(20-26)42-31(39)35(27)3)37(33)30(38)34-19-11-10-14-24-12-6-4-7-13-24;1-33-26-16-15-25(20-28(26)40-30(33)37)27-21-34(31(38)39-22-24-13-6-3-7-14-24)18-19-35(27)29(36)32-17-9-8-12-23-10-4-2-5-11-23;1-22-10-11-24(21(26)27-14-15-6-4-3-5-7-15)13-18(22)16-8-9-17-19(12-16)28-20(25)23(17)2;1-15-6-5-14-8-11(15)9-3-4-10-12(7-9)18-13(17)16(10)2/h4-9,12-13,15-18,20,28H,10-11,14,19,21-23H2,1-3H3,(H,34,38);2-7,10-11,13-16,20,27H,8-9,12,17-19,21-22H2,1H3,(H,32,36);3-9,12,18H,10-11,13-14H2,1-2H3;3-4,7,11,14H,5-6,8H2,1-2H3
InChIKeyGTTBGPGUAODFQE-UHFFFAOYSA-N
MW1742.06 g/mol
LogP13.96
Rot. Bonds20

About benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one

benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one (PubChem CID 167577794) has the molecular formula C98H112N14O16 and a molecular weight of 1742.06 g/mol. Its IUPAC name is benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Namebenzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one
PubChem CID167577794
Molecular FormulaC98H112N14O16
Molecular Weight1742.06 g/mol
Exact Mass1740.84
IUPAC Namebenzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one
SMILESCN1CCN(C(=O)OCc2ccccc2)CC1c1ccc2c(c1)oc(=O)n2C.CN1CCNCC1c1ccc2c(c1)oc(=O)n2C.Cn1c(=O)oc2cc(C3CN(C(=O)OCc4ccccc4)CC(C)(C)N3C(=O)NCCCCc3ccccc3)ccc21.Cn1c(=O)oc2cc(C3CN(C(=O)OCc4ccccc4)CCN3C(=O)NCCCCc3ccccc3)ccc21
InChIInChI=1S/C33H38N4O5.C31H34N4O5.C21H23N3O4.C13H17N3O2/c1-33(2)23-36(32(40)41-22-25-15-8-5-9-16-25)21-28(26-17-18-27-29(20-26)42-31(39)35(27)3)37(33)30(38)34-19-11-10-14-24-12-6-4-7-13-24;1-33-26-16-15-25(20-28(26)40-30(33)37)27-21-34(31(38)39-22-24-13-6-3-7-14-24)18-19-35(27)29(36)32-17-9-8-12-23-10-4-2-5-11-23;1-22-10-11-24(21(26)27-14-15-6-4-3-5-7-15)13-18(22)16-8-9-17-19(12-16)28-20(25)23(17)2;1-15-6-5-14-8-11(15)9-3-4-10-12(7-9)18-13(17)16(10)2/h4-9,12-13,15-18,20,28H,10-11,14,19,21-23H2,1-3H3,(H,34,38);2-7,10-11,13-16,20,27H,8-9,12,17-19,21-22H2,1H3,(H,32,36);3-9,12,18H,10-11,13-14H2,1-2H3;3-4,7,11,14H,5-6,8H2,1-2H3
InChIKeyGTTBGPGUAODFQE-UHFFFAOYSA-N
XLogP13.96
TPSA312.37 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001742.06
LogP ≤ 513.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide;6-piperidin-3-yl-3H-1,3-benzoxazol-2-one;hydrochloride
CID 156177519
benzyl 4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide
CID 156177810
benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperazine-1-carboxamide
CID 156178067
tert-butyl 4-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-6-yl]-2,2-dimethylpiperidine-1-carboxylate;4-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-6-yl]-2,2-dimethyl-N-(4-phenylbutyl)piperidine-1-carboxamide
CID 156178217
tert-butyl 2,2-dimethyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperidine-1-carboxylate;2,2-dimethyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide
CID 156178754
Benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate
CID 156178963
ethane;6-methylidene-3-(3-methyl-2-oxo-4-phenylimidazolidin-1-yl)piperidin-2-one;bis(6-methylidene-3-(2-oxo-4-phenyl-3-propan-2-ylimidazolidin-1-yl)piperidin-2-one);3-(6-methylidene-2-oxopiperidin-3-yl)-1,3-benzoxazol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-3H-indol-2-one;3-(6-methylidene-2-oxopiperidin-3-yl)-5-phenyl-1,3-oxazolidin-2-one;6-methylidene-3-(2-oxo-3-propan-2-ylimidazol-1-yl)piperidin-2-one;tetrakis(2-methylpropane)
CID 165067283
Benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate
CID 166504027
6-cyclohexyl-3-methyl-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-6-[(2R)-2-methylpiperidin-4-yl]-1,3-benzoxazol-2-one;3-methyl-6-[(2S)-2-methylpiperidin-4-yl]-1,3-benzoxazol-2-one;3-methyl-6-(2-methylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-4-piperidin-4-yl-1,3-benzoxazol-2-one
CID 167564020
Benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;6-(5,5-dimethylmorpholin-3-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-6-morpholin-3-yl-1,3-benzoxazol-2-one;3-methyl-6-piperidin-2-yl-1,3-benzoxazol-2-one;3-methyl-6-pyrrolidin-2-yl-1,3-benzoxazol-2-one
CID 167565384
6-(8-Azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(5-azaspiro[3.5]nonan-8-yl)-3-methyl-1,3-benzoxazol-2-one;3-[2-(dimethylamino)ethyl]-6-(2,2-dimethylpiperidin-4-yl)-1,3-benzoxazol-2-one;3-methyl-6-(2-oxopiperidin-4-yl)-1,3-benzoxazol-2-one
CID 167572338
6-cyclohexyl-3H-1,3-benzoxazol-2-one;6-(2,2-dimethylpiperidin-4-yl)-3H-1,3-benzoxazol-2-one;3-methyl-5-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-6-piperidin-4-yl-1,3-benzoxazol-2-one;3-methyl-7-piperidin-4-yl-1,3-benzoxazol-2-one;3-(1-methylpiperidin-4-yl)-6-piperidin-4-yl-1,3-benzoxazol-2-one;6-piperidin-4-yl-3H-1,3-benzoxazol-2-one
CID 167583770

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one?
The IUPAC name of benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one (CID 167577794) is benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one is CN1CCN(C(=O)OCc2ccccc2)CC1c1ccc2c(c1)oc(=O)n2C.CN1CCNCC1c1ccc2c(c1)oc(=O)n2C.Cn1c(=O)oc2cc(C3CN(C(=O)OCc4ccccc4)CC(C)(C)N3C(=O)NCCCCc3ccccc3)ccc21.Cn1c(=O)oc2cc(C3CN(C(=O)OCc4ccccc4)CCN3C(=O)NCCCCc3ccccc3)ccc21.
What is the InChIKey of benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one?
The InChIKey is GTTBGPGUAODFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5.C31H34N4O5.C21H23N3O4.C13H17N3O2/c1-33(2)23-36(32(40)41-22-25-15-8-5-9-16-25)21-28(26-17-18-27-29(20-26)42-31(39)35(27)3)37(33)30(38)34-19-11-10-14-24-12-6-4-7-13-24;1-33-26-16-15-25(20-28(26)40-30(33)37)27-21-34(31(38)39-22-24-13-6-3-7-14-24)18-19-35(27)29(36)32-17-9-8-12-23-10-4-2-5-11-23;1-22-10-11-24(21(26)27-14-15-6-4-3-5-7-15)13-18(22)16-8-9-17-19(12-16)28-20(25)23(17)2;1-15-6-5-14-8-11(15)9-3-4-10-12(7-9)18-13(17)16(10)2/h4-9,12-13,15-18,20,28H,10-11,14,19,21-23H2,1-3H3,(H,34,38);2-7,10-11,13-16,20,27H,8-9,12,17-19,21-22H2,1H3,(H,32,36);3-9,12,18H,10-11,13-14H2,1-2H3;3-4,7,11,14H,5-6,8H2,1-2H3.
What are the key properties of benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one?
benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one has a molecular weight of 1742.06 g/mol, XLogP of 13.96, 20 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;benzyl 4-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperazine-1-carboxylate;benzyl 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate;3-methyl-6-(1-methylpiperazin-2-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 167577794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).