(3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide

C25H38N2O — CID 7499485

IUPAC(3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)C[C@H](C)CC(C)(C)C)C(C)C)c1
InChIInChI=1S/C25H38N2O/c1-19(2)27(24(28)15-21(4)16-25(5,6)7)18-23-12-9-13-26(23)17-22-11-8-10-20(3)14-22/h8-14,19,21H,15-18H2,1-7H3/t21-/m0/s1
InChIKeyAGDBTSDZNDESHS-NRFANRHFSA-N
MW382.59 g/mol
LogP6.04
Rot. Bonds8

About (3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide

(3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide (PubChem CID 7499485) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is (3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide.

Molecular Properties

Compound Name(3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide
PubChem CID7499485
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name(3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide
SMILESCc1cccc(Cn2cccc2CN(C(=O)C[C@H](C)CC(C)(C)C)C(C)C)c1
InChIInChI=1S/C25H38N2O/c1-19(2)27(24(28)15-21(4)16-25(5,6)7)18-23-12-9-13-26(23)17-22-11-8-10-20(3)14-22/h8-14,19,21H,15-18H2,1-7H3/t21-/m0/s1
InChIKeyAGDBTSDZNDESHS-NRFANRHFSA-N
XLogP6.04
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide with MolForge

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Related Compounds

(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 7347806
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 4567945
(3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide
CID 7412213
4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3453162
ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate
CID 3297268
2,2-dimethyl-N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5015659
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 42776847
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 42759810
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide
CID 42664342
3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 4011356
(3S)-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-3,5,5-trimethylhexanamide
CID 7226409
3-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3624301

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide?
The IUPAC name of (3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide (CID 7499485) is (3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide.
What is the SMILES notation for (3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide?
The canonical SMILES for (3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide is Cc1cccc(Cn2cccc2CN(C(=O)C[C@H](C)CC(C)(C)C)C(C)C)c1.
What is the InChIKey of (3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide?
The InChIKey is AGDBTSDZNDESHS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H38N2O/c1-19(2)27(24(28)15-21(4)16-25(5,6)7)18-23-12-9-13-26(23)17-22-11-8-10-20(3)14-22/h8-14,19,21H,15-18H2,1-7H3/t21-/m0/s1.
What are the key properties of (3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide?
(3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide has a molecular weight of 382.59 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide is sourced from PubChem (CID 7499485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).