N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide

C28H33ClN2O — CID 3975423

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide
SMILESCCC(C(=O)N(Cc1cccn1Cc1cccc(Cl)c1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C28H33ClN2O/c1-2-27(23-12-5-3-6-13-23)28(32)31(25-15-7-4-8-16-25)21-26-17-10-18-30(26)20-22-11-9-14-24(29)19-22/h3,5-6,9-14,17-19,25,27H,2,4,7-8,15-16,20-21H2,1H3
InChIKeySWWMVTMWKQTAKZ-UHFFFAOYSA-N
MW449.04 g/mol
LogP7.04
Rot. Bonds8

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide (PubChem CID 3975423) has the molecular formula C28H33ClN2O and a molecular weight of 449.04 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide
PubChem CID3975423
Molecular FormulaC28H33ClN2O
Molecular Weight449.04 g/mol
Exact Mass448.23
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide
SMILESCCC(C(=O)N(Cc1cccn1Cc1cccc(Cl)c1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C28H33ClN2O/c1-2-27(23-12-5-3-6-13-23)28(32)31(25-15-7-4-8-16-25)21-26-17-10-18-30(26)20-22-11-9-14-24(29)19-22/h3,5-6,9-14,17-19,25,27H,2,4,7-8,15-16,20-21H2,1H3
InChIKeySWWMVTMWKQTAKZ-UHFFFAOYSA-N
XLogP7.04
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.04
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-2-phenylbutanamide
CID 3534668
2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 3965068
(2R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-ethylhexanamide
CID 7330855
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxyacetamide
CID 3972757
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea
CID 42762849
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylthiophene-2-carboxamide
CID 42762783
N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
CID 4304454
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 810447
(2R)-N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-cyclopropylpropanamide
CID 810234
N-[(1-benzylpyrrol-2-yl)methyl]-2-phenyl-N-propylbutanamide
CID 4545612
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-2,2-diphenylacetamide
CID 3937761
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3322535

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide (CID 3975423) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide is CCC(C(=O)N(Cc1cccn1Cc1cccc(Cl)c1)C1CCCCC1)c1ccccc1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide?
The InChIKey is SWWMVTMWKQTAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O/c1-2-27(23-12-5-3-6-13-23)28(32)31(25-15-7-4-8-16-25)21-26-17-10-18-30(26)20-22-11-9-14-24(29)19-22/h3,5-6,9-14,17-19,25,27H,2,4,7-8,15-16,20-21H2,1H3.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide has a molecular weight of 449.04 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide is sourced from PubChem (CID 3975423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).