N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide

C29H41N3O2 — CID 3993753

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CC1)C1CCCCC1
InChIInChI=1S/C29H41N3O2/c1-29(2,3)19-27(33)32(24-13-8-5-9-14-24)22-28(34)31(25-16-17-25)21-26-15-10-18-30(26)20-23-11-6-4-7-12-23/h4,6-7,10-12,15,18,24-25H,5,8-9,13-14,16-17,19-22H2,1-3H3
InChIKeyQPDTWTOHOMEYIR-UHFFFAOYSA-N
MW463.67 g/mol
LogP5.62
Rot. Bonds9

About N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide (PubChem CID 3993753) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide
PubChem CID3993753
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CC1)C1CCCCC1
InChIInChI=1S/C29H41N3O2/c1-29(2,3)19-27(33)32(24-13-8-5-9-14-24)22-28(34)31(25-16-17-25)21-26-15-10-18-30(26)20-23-11-6-4-7-12-23/h4,6-7,10-12,15,18,24-25H,5,8-9,13-14,16-17,19-22H2,1-3H3
InChIKeyQPDTWTOHOMEYIR-UHFFFAOYSA-N
XLogP5.62
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,3-dimethylbutanamide
CID 3633409
N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide
CID 42776810
N-[(1-benzylpyrrol-2-yl)methyl]-2-[tert-butylcarbamoyl(propyl)amino]-N-cyclohexylacetamide
CID 4000473
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclohexyl-2-[ethylcarbamoyl(propyl)amino]acetamide
CID 4306791
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-butylcyclopropanecarboxamide
CID 3929682
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4044130
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)propanamide
CID 4241129
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclohexyl-2-(3-methoxypropylamino)acetamide
CID 42770742
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 42664192
(2R)-N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-cyclopropylpropanamide
CID 810234

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide (CID 3993753) is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CC1)C1CCCCC1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide?
The InChIKey is QPDTWTOHOMEYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-29(2,3)19-27(33)32(24-13-8-5-9-14-24)22-28(34)31(25-16-17-25)21-26-15-10-18-30(26)20-23-11-6-4-7-12-23/h4,6-7,10-12,15,18,24-25H,5,8-9,13-14,16-17,19-22H2,1-3H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide has a molecular weight of 463.67 g/mol, XLogP of 5.62, 9 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-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide is sourced from PubChem (CID 3993753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).