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

C33H38N4O5 — CID 166504027

IUPACbenzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate
SMILESCn1c(=O)oc2cc(C3CN(C(=O)OCc4ccccc4)CC(C)(C)N3C(=O)NCCCCc3ccccc3)ccc21
InChIInChI=1S/C33H38N4O5/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/h4-9,12-13,15-18,20,28H,10-11,14,19,21-23H2,1-3H3,(H,34,38)
InChIKeyWNYWHEDEOUJWFP-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.64
Rot. Bonds8

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

benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate (PubChem CID 166504027) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 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.

Molecular Properties

Compound Namebenzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate
PubChem CID166504027
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC Namebenzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate
SMILESCn1c(=O)oc2cc(C3CN(C(=O)OCc4ccccc4)CC(C)(C)N3C(=O)NCCCCc3ccccc3)ccc21
InChIInChI=1S/C33H38N4O5/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/h4-9,12-13,15-18,20,28H,10-11,14,19,21-23H2,1-3H3,(H,34,38)
InChIKeyWNYWHEDEOUJWFP-UHFFFAOYSA-N
XLogP5.64
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 with MolForge

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Related Compounds

2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-octahydro-1H-indol-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647852
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385
6-(4-Fluorophenyl)-2-oxo-N-(4-phenylbutyl)benzo[d]oxazole-3(2H)-carboxamide
CID 101913546
US10226452, Example 23
CID 118513793
US10226452, Example 24
CID 118513805
US10226452, Example 9
CID 118513830
2-[4-({2-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-2,3-dihydro-1H-isoindol-1-yl}carbonyl)piperazin-1-yl]acetic acid
CID 23647850
2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-2,3-dihydro-1H-indol-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647851
6-Benzyl-3-(2-morpholinoethyl)-1,3-benzoxazol-2-one
CID 473059
7-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 44315407
3-morpholin-4-ylpropyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate
CID 127031937
6-(1-methylpiperidin-4-yl)-2-oxo-N-(2-phenylmethoxyethyl)-1,3-benzoxazole-3-carboxamide
CID 155513992

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?
The IUPAC name of benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate (CID 166504027) is benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate.
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?
The canonical SMILES for benzyl 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate is Cn1c(=O)oc2cc(C3CN(C(=O)OCc4ccccc4)CC(C)(C)N3C(=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?
The InChIKey is WNYWHEDEOUJWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/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/h4-9,12-13,15-18,20,28H,10-11,14,19,21-23H2,1-3H3,(H,34,38).
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 3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-phenylbutylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 166504027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).