N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide

C31H39N3O3 — CID 42776780

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)C2CCCCC2)c1
InChIInChI=1S/C31H39N3O3/c1-24(2)33(22-28-17-11-19-32(28)21-25-12-6-4-7-13-25)30(35)23-34(27-15-8-5-9-16-27)31(36)26-14-10-18-29(20-26)37-3/h4,6-7,10-14,17-20,24,27H,5,8-9,15-16,21-23H2,1-3H3
InChIKeyQPZYMXALLWTLLA-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.76
Rot. Bonds10

About N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide (PubChem CID 42776780) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide
PubChem CID42776780
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)C2CCCCC2)c1
InChIInChI=1S/C31H39N3O3/c1-24(2)33(22-28-17-11-19-32(28)21-25-12-6-4-7-13-25)30(35)23-34(27-15-8-5-9-16-27)31(36)26-14-10-18-29(20-26)37-3/h4,6-7,10-14,17-20,24,27H,5,8-9,15-16,21-23H2,1-3H3
InChIKeyQPZYMXALLWTLLA-UHFFFAOYSA-N
XLogP5.76
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide with MolForge

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-propan-2-ylbenzamide
CID 3550888
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 5026645
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
CID 42776781
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42664218
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 3440075
N-cyclohexyl-3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3457406
2-chloro-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762993
3-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3624301
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]-N-butan-2-yl-3-fluorobenzamide
CID 5128200
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 42776847
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 42664217

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide (CID 42776780) is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide is COc1cccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)C2CCCCC2)c1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide?
The InChIKey is QPZYMXALLWTLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-24(2)33(22-28-17-11-19-32(28)21-25-12-6-4-7-13-25)30(35)23-34(27-15-8-5-9-16-27)31(36)26-14-10-18-29(20-26)37-3/h4,6-7,10-14,17-20,24,27H,5,8-9,15-16,21-23H2,1-3H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide has a molecular weight of 501.67 g/mol, XLogP of 5.76, 10 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-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide is sourced from PubChem (CID 42776780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).