(3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide

C18H20ClNO3 — CID 2286946

IUPAC(3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide
SMILESCOc1cc(NC(=O)C[C@H](C)c2ccccc2)c(OC)cc1Cl
InChIInChI=1S/C18H20ClNO3/c1-12(13-7-5-4-6-8-13)9-18(21)20-15-11-16(22-2)14(19)10-17(15)23-3/h4-8,10-12H,9H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyGDOHOVUXLNYBRW-LBPRGKRZSA-N
MW333.82 g/mol
LogP4.49
Rot. Bonds6

About (3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide

(3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide (PubChem CID 2286946) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is (3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide
PubChem CID2286946
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name(3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide
SMILESCOc1cc(NC(=O)C[C@H](C)c2ccccc2)c(OC)cc1Cl
InChIInChI=1S/C18H20ClNO3/c1-12(13-7-5-4-6-8-13)9-18(21)20-15-11-16(22-2)14(19)10-17(15)23-3/h4-8,10-12H,9H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyGDOHOVUXLNYBRW-LBPRGKRZSA-N
XLogP4.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-3-phenylbutanamide
CID 4262485
(3R)-3-phenyl-N-(2,4,5-trichlorophenyl)butanamide
CID 798501
2-(benzhydrylamino)-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24565249
2-(4-chloro-2,5-dimethoxyanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 9106880
2-[benzyl(propan-2-yl)amino]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 24582098
3-amino-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 60836807
(3S)-N-(2,3-dichlorophenyl)-3-phenylbutanamide
CID 1122017
(3S)-3-acetamido-N-(4-chloro-2-methoxy-5-methylphenyl)-3-phenylpropanamide
CID 2564213
4-amino-N-(4-chloro-2,5-dimethoxyphenyl)-3-methoxybutanamide;hydrochloride
CID 120586930
N-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 113001550
N-[2,5-dimethoxy-4-[(2-phenylacetyl)amino]phenyl]-3-methylbutanamide
CID 1428034
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanamide
CID 110297262

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide?
The IUPAC name of (3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide (CID 2286946) is (3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide?
The canonical SMILES for (3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide is COc1cc(NC(=O)C[C@H](C)c2ccccc2)c(OC)cc1Cl.
What is the InChIKey of (3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide?
The InChIKey is GDOHOVUXLNYBRW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-12(13-7-5-4-6-8-13)9-18(21)20-15-11-16(22-2)14(19)10-17(15)23-3/h4-8,10-12H,9H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide?
(3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide has a molecular weight of 333.82 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide is sourced from PubChem (CID 2286946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).