(3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide

C28H42N2O2 — CID 7226409

IUPAC(3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide
SMILESCOc1cccc(Cn2cccc2CN(C(=O)C[C@@H](C)CC(C)(C)C)C2CCCCC2)c1
InChIInChI=1S/C28H42N2O2/c1-22(19-28(2,3)4)17-27(31)30(24-12-7-6-8-13-24)21-25-14-10-16-29(25)20-23-11-9-15-26(18-23)32-5/h9-11,14-16,18,22,24H,6-8,12-13,17,19-21H2,1-5H3/t22-/m1/s1
InChIKeyNDVXUMLOUUSTCW-JOCHJYFZSA-N
MW438.66 g/mol
LogP6.67
Rot. Bonds9

About (3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide

(3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide (PubChem CID 7226409) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound Name(3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide
PubChem CID7226409
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name(3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide
SMILESCOc1cccc(Cn2cccc2CN(C(=O)C[C@@H](C)CC(C)(C)C)C2CCCCC2)c1
InChIInChI=1S/C28H42N2O2/c1-22(19-28(2,3)4)17-27(31)30(24-12-7-6-8-13-24)21-25-14-10-16-29(25)20-23-11-9-15-26(18-23)32-5/h9-11,14-16,18,22,24H,6-8,12-13,17,19-21H2,1-5H3/t22-/m1/s1
InChIKeyNDVXUMLOUUSTCW-JOCHJYFZSA-N
XLogP6.67
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 42663147
N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 42762998
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide
CID 42664342
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide
CID 42771359
2-chloro-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762993
N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,3-dimethylbutanamide
CID 3633409
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide
CID 42776780
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxyacetamide
CID 3972757
(3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide
CID 7499177
N-cyclohexyl-3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3457406
(3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide
CID 7499485
(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 7347806

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide?
The IUPAC name of (3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide (CID 7226409) is (3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for (3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide?
The canonical SMILES for (3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide is COc1cccc(Cn2cccc2CN(C(=O)C[C@@H](C)CC(C)(C)C)C2CCCCC2)c1.
What is the InChIKey of (3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide?
The InChIKey is NDVXUMLOUUSTCW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-22(19-28(2,3)4)17-27(31)30(24-12-7-6-8-13-24)21-25-14-10-16-29(25)20-23-11-9-15-26(18-23)32-5/h9-11,14-16,18,22,24H,6-8,12-13,17,19-21H2,1-5H3/t22-/m1/s1.
What are the key properties of (3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide?
(3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide has a molecular weight of 438.66 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 7226409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).