tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate

C100H127N15O14 — CID 161328978

IUPACtert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate
SMILESC.C.C.C.Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n(CCCN)c1=O.Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n(CCCNC(=O)Oc2ccccc2)c1=O.Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCNCC2)n(CCCNC(=O)Oc2ccccc2)c1=O
InChIInChI=1S/C36H41N5O6.C31H33N5O4.C29H37N5O4.4CH4/c1-26-14-11-12-19-29(26)41-30(27-15-7-5-8-16-27)31(32(42)38-22-24-39(25-23-38)35(45)47-36(2,3)4)40(34(41)44)21-13-20-37-33(43)46-28-17-9-6-10-18-28;1-23-11-8-9-16-26(23)36-27(24-12-4-2-5-13-24)28(29(37)34-21-18-32-19-22-34)35(31(36)39)20-10-17-33-30(38)40-25-14-6-3-7-15-25;1-21-11-8-9-14-23(21)34-24(22-12-6-5-7-13-22)25(33(27(34)36)16-10-15-30)26(35)31-17-19-32(20-18-31)28(37)38-29(2,3)4;;;;/h5-12,14-19H,13,20-25H2,1-4H3,(H,37,43);2-9,11-16,32H,10,17-22H2,1H3,(H,33,38);5-9,11-14H,10,15-20,30H2,1-4H3;4*1H4
InChIKeyVLDVCHORKOKJGE-UHFFFAOYSA-N
MW1763.21 g/mol
LogP15.53
Rot. Bonds22

About tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate

tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate (PubChem CID 161328978) has the molecular formula C100H127N15O14 and a molecular weight of 1763.21 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate
PubChem CID161328978
Molecular FormulaC100H127N15O14
Molecular Weight1763.21 g/mol
Exact Mass1761.97
IUPAC Nametert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate
SMILESC.C.C.C.Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n(CCCN)c1=O.Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n(CCCNC(=O)Oc2ccccc2)c1=O.Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCNCC2)n(CCCNC(=O)Oc2ccccc2)c1=O
InChIInChI=1S/C36H41N5O6.C31H33N5O4.C29H37N5O4.4CH4/c1-26-14-11-12-19-29(26)41-30(27-15-7-5-8-16-27)31(32(42)38-22-24-39(25-23-38)35(45)47-36(2,3)4)40(34(41)44)21-13-20-37-33(43)46-28-17-9-6-10-18-28;1-23-11-8-9-16-26(23)36-27(24-12-4-2-5-13-24)28(29(37)34-21-18-32-19-22-34)35(31(36)39)20-10-17-33-30(38)40-25-14-6-3-7-15-25;1-21-11-8-9-14-23(21)34-24(22-12-6-5-7-13-22)25(33(27(34)36)16-10-15-30)26(35)31-17-19-32(20-18-31)28(37)38-29(2,3)4;;;;/h5-12,14-19H,13,20-25H2,1-4H3,(H,37,43);2-9,11-16,32H,10,17-22H2,1H3,(H,33,38);5-9,11-14H,10,15-20,30H2,1-4H3;4*1H4
InChIKeyVLDVCHORKOKJGE-UHFFFAOYSA-N
XLogP15.53
TPSA315.51 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001763.21
LogP ≤ 515.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate with MolForge

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Related Compounds

phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate
CID 59292380
2-methyl-N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]propanamide
CID 59292687
1-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]-3-phenylurea
CID 59292591
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)imidazol-2-one;3-methyl-N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]butanamide;2-methyl-N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]propane-1-sulfonamide;N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide
CID 161269852
3-(2-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)-1H-imidazol-2-one
CID 143725239
4-methoxy-N-[3-[3-(3-morpholin-4-ylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]benzenesulfonamide
CID 59292715
tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate
CID 157349750
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
tert-butyl 4-[2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;2-oxo-4-phenyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)-1H-imidazole-5-carboxylic acid
CID 158763138
phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate
CID 122179638
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone
CID 158865992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate (CID 161328978) is tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate is C.C.C.C.Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n(CCCN)c1=O.Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n(CCCNC(=O)Oc2ccccc2)c1=O.Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCNCC2)n(CCCNC(=O)Oc2ccccc2)c1=O.
What is the InChIKey of tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate?
The InChIKey is VLDVCHORKOKJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O6.C31H33N5O4.C29H37N5O4.4CH4/c1-26-14-11-12-19-29(26)41-30(27-15-7-5-8-16-27)31(32(42)38-22-24-39(25-23-38)35(45)47-36(2,3)4)40(34(41)44)21-13-20-37-33(43)46-28-17-9-6-10-18-28;1-23-11-8-9-16-26(23)36-27(24-12-4-2-5-13-24)28(29(37)34-21-18-32-19-22-34)35(31(36)39)20-10-17-33-30(38)40-25-14-6-3-7-15-25;1-21-11-8-9-14-23(21)34-24(22-12-6-5-7-13-22)25(33(27(34)36)16-10-15-30)26(35)31-17-19-32(20-18-31)28(37)38-29(2,3)4;;;;/h5-12,14-19H,13,20-25H2,1-4H3,(H,37,43);2-9,11-16,32H,10,17-22H2,1H3,(H,33,38);5-9,11-14H,10,15-20,30H2,1-4H3;4*1H4.
What are the key properties of tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate?
tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate has a molecular weight of 1763.21 g/mol, XLogP of 15.53, 22 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-aminopropyl)-1-(2-methylphenyl)-2-oxo-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl 4-[1-(2-methylphenyl)-2-oxo-3-[3-(phenoxycarbonylamino)propyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;methane;phenyl N-[3-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 161328978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).