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

C31H38ClN3O2 — CID 42664192

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN3O2/c1-24(2)20-34(31(37)26-15-17-27(32)18-16-26)23-30(36)35(28-12-7-4-8-13-28)22-29-14-9-19-33(29)21-25-10-5-3-6-11-25/h3,5-6,9-11,14-19,24,28H,4,7-8,12-13,20-23H2,1-2H3
InChIKeyLYCBWAFAAOHSFL-UHFFFAOYSA-N
MW520.12 g/mol
LogP6.65
Rot. Bonds10

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

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide (PubChem CID 42664192) has the molecular formula C31H38ClN3O2 and a molecular weight of 520.12 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
PubChem CID42664192
Molecular FormulaC31H38ClN3O2
Molecular Weight520.12 g/mol
Exact Mass519.27
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN3O2/c1-24(2)20-34(31(37)26-15-17-27(32)18-16-26)23-30(36)35(28-12-7-4-8-13-28)22-29-14-9-19-33(29)21-25-10-5-3-6-11-25/h3,5-6,9-11,14-19,24,28H,4,7-8,12-13,20-23H2,1-2H3
InChIKeyLYCBWAFAAOHSFL-UHFFFAOYSA-N
XLogP6.65
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.12
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 42664191
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 4619179
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 5034509
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
CID 5219792
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 3999385
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-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 4037547
2-[acetyl(2-methylpropyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3328550
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide
CID 42771199
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
CID 4667060
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide
CID 4253983

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide (CID 42664192) is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide?
The InChIKey is LYCBWAFAAOHSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O2/c1-24(2)20-34(31(37)26-15-17-27(32)18-16-26)23-30(36)35(28-12-7-4-8-13-28)22-29-14-9-19-33(29)21-25-10-5-3-6-11-25/h3,5-6,9-11,14-19,24,28H,4,7-8,12-13,20-23H2,1-2H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide has a molecular weight of 520.12 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42664192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).