(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide

C25H38N2O2 — CID 7347806

IUPAC(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
SMILESCOCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)C[C@@H](C)CC(C)(C)C
InChIInChI=1S/C25H38N2O2/c1-20-9-7-10-22(15-20)18-26-12-8-11-23(26)19-27(13-14-29-6)24(28)16-21(2)17-25(3,4)5/h7-12,15,21H,13-14,16-19H2,1-6H3/t21-/m1/s1
InChIKeyYTJCQRMONFJFPR-OAQYLSRUSA-N
MW398.59 g/mol
LogP5.28
Rot. Bonds10

About (3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide

(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide (PubChem CID 7347806) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
PubChem CID7347806
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
SMILESCOCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)C[C@@H](C)CC(C)(C)C
InChIInChI=1S/C25H38N2O2/c1-20-9-7-10-22(15-20)18-26-12-8-11-23(26)19-27(13-14-29-6)24(28)16-21(2)17-25(3,4)5/h7-12,15,21H,13-14,16-19H2,1-6H3/t21-/m1/s1
InChIKeyYTJCQRMONFJFPR-OAQYLSRUSA-N
XLogP5.28
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide with MolForge

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Related Compounds

(3R)-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 7414262
(3R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,5,5-trimethylhexanamide
CID 7499177
(3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide
CID 7499485
2-methoxy-N-(2-methoxyethyl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3665471
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515
3,5-dimethoxy-N-(2-methoxyethyl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5110033
N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3993071
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
CID 3684335
(3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide
CID 7415659
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
N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 3999443
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide
CID 42664342

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide?
The IUPAC name of (3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide (CID 7347806) is (3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide.
What is the SMILES notation for (3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide?
The canonical SMILES for (3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide is COCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)C[C@@H](C)CC(C)(C)C.
What is the InChIKey of (3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide?
The InChIKey is YTJCQRMONFJFPR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-20-9-7-10-22(15-20)18-26-12-8-11-23(26)19-27(13-14-29-6)24(28)16-21(2)17-25(3,4)5/h7-12,15,21H,13-14,16-19H2,1-6H3/t21-/m1/s1.
What are the key properties of (3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide?
(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide has a molecular weight of 398.59 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide is sourced from PubChem (CID 7347806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).