N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide

C32H41N3O3 — CID 42664191

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2)C2CCCCC2)CC(C)C)cc1
InChIInChI=1S/C32H41N3O3/c1-25(2)21-34(32(37)27-16-18-30(38-3)19-17-27)24-31(36)35(28-13-8-5-9-14-28)23-29-15-10-20-33(29)22-26-11-6-4-7-12-26/h4,6-7,10-12,15-20,25,28H,5,8-9,13-14,21-24H2,1-3H3
InChIKeyAIEPMPURYDBTQV-UHFFFAOYSA-N
MW515.70 g/mol
LogP6.00
Rot. Bonds11

About N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide (PubChem CID 42664191) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide
PubChem CID42664191
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2)C2CCCCC2)CC(C)C)cc1
InChIInChI=1S/C32H41N3O3/c1-25(2)21-34(32(37)27-16-18-30(38-3)19-17-27)24-31(36)35(28-13-8-5-9-14-28)23-29-15-10-20-33(29)22-26-11-6-4-7-12-26/h4,6-7,10-12,15-20,25,28H,5,8-9,13-14,21-24H2,1-3H3
InChIKeyAIEPMPURYDBTQV-UHFFFAOYSA-N
XLogP6.00
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 42664192
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 4037547
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 3941732
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 3999385
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 5034509
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide
CID 42771199
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
CID 5219792
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 4619179
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
CID 3908246
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 42664217
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-pentylbenzamide
CID 3961367
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
CID 4667060

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide (CID 42664191) is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide is COc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2)C2CCCCC2)CC(C)C)cc1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide?
The InChIKey is AIEPMPURYDBTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-25(2)21-34(32(37)27-16-18-30(38-3)19-17-27)24-31(36)35(28-13-8-5-9-14-28)23-29-15-10-20-33(29)22-26-11-6-4-7-12-26/h4,6-7,10-12,15-20,25,28H,5,8-9,13-14,21-24H2,1-3H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide has a molecular weight of 515.70 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42664191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).