(3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide

C19H34N2O — CID 7439098

IUPAC(3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
SMILESCCCCN(Cc1cccn1C)C(=O)C[C@@H](C)CC(C)(C)C
InChIInChI=1S/C19H34N2O/c1-7-8-12-21(15-17-10-9-11-20(17)6)18(22)13-16(2)14-19(3,4)5/h9-11,16H,7-8,12-15H2,1-6H3/t16-/m1/s1
InChIKeyNABFHXBFHLNPGV-MRXNPFEDSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds8

About (3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide

(3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide (PubChem CID 7439098) has the molecular formula C19H34N2O and a molecular weight of 306.49 g/mol. Its IUPAC name is (3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide.

Molecular Properties

Compound Name(3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
PubChem CID7439098
Molecular FormulaC19H34N2O
Molecular Weight306.49 g/mol
Exact Mass306.27
IUPAC Name(3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
SMILESCCCCN(Cc1cccn1C)C(=O)C[C@@H](C)CC(C)(C)C
InChIInChI=1S/C19H34N2O/c1-7-8-12-21(15-17-10-9-11-20(17)6)18(22)13-16(2)14-19(3,4)5/h9-11,16H,7-8,12-15H2,1-6H3/t16-/m1/s1
InChIKeyNABFHXBFHLNPGV-MRXNPFEDSA-N
XLogP4.62
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 42767816
(3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide
CID 7415659
N-butyl-2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]propanamide
CID 3647212
N-butyl-N-[(1-methylpyrrol-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 42767351
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767446
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide
CID 3502612
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide
CID 3398275
N-cyclopropyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 3540934
2-[[(2R)-butan-2-yl]-(butylcarbamoyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7286478
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42767486
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 3309616
(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide
CID 7348081

Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide?
The IUPAC name of (3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide (CID 7439098) is (3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide.
What is the SMILES notation for (3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide?
The canonical SMILES for (3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide is CCCCN(Cc1cccn1C)C(=O)C[C@@H](C)CC(C)(C)C.
What is the InChIKey of (3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide?
The InChIKey is NABFHXBFHLNPGV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H34N2O/c1-7-8-12-21(15-17-10-9-11-20(17)6)18(22)13-16(2)14-19(3,4)5/h9-11,16H,7-8,12-15H2,1-6H3/t16-/m1/s1.
What are the key properties of (3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide?
(3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide has a molecular weight of 306.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide is sourced from PubChem (CID 7439098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).