(2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C28H29ClN2O3 — CID 58732790

IUPAC(2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCCN(C(=O)[C@@H]1C[C@H](C)N(C(=O)Cc2ccc(OC)cc2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN2O3/c1-4-30(22-13-11-21(29)12-14-22)28(33)25-17-19(2)31(26-8-6-5-7-24(25)26)27(32)18-20-9-15-23(34-3)16-10-20/h5-16,19,25H,4,17-18H2,1-3H3/t19-,25+/m0/s1
InChIKeyBRERQVTWUGHEGQ-UQBPGWFLSA-N
MW477.00 g/mol
LogP5.85
Rot. Bonds6

About (2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 58732790) has the molecular formula C28H29ClN2O3 and a molecular weight of 477.00 g/mol. Its IUPAC name is (2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID58732790
Molecular FormulaC28H29ClN2O3
Molecular Weight477.00 g/mol
Exact Mass476.19
IUPAC Name(2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCCN(C(=O)[C@@H]1C[C@H](C)N(C(=O)Cc2ccc(OC)cc2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN2O3/c1-4-30(22-13-11-21(29)12-14-22)28(33)25-17-19(2)31(26-8-6-5-7-24(25)26)27(32)18-20-9-15-23(34-3)16-10-20/h5-16,19,25H,4,17-18H2,1-3H3/t19-,25+/m0/s1
InChIKeyBRERQVTWUGHEGQ-UQBPGWFLSA-N
XLogP5.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.00
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 58732771
N-(4-chlorophenyl)-N-ethyl-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165820
N-(4-chlorophenyl)-N-ethyl-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165901
furan;(2S)-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 69422396
4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 140509528
4-[4-[4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 67164811
N-(3,4-dimethylphenyl)-N-ethyl-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165995
(2R,4R)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165711
2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid
CID 58732779
ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate
CID 67166265
5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid
CID 58732786
(4S)-N-ethyl-N-(4-ethylphenyl)-1-[methoxy-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 143284839

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 58732790) is (2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is CCN(C(=O)[C@@H]1C[C@H](C)N(C(=O)Cc2ccc(OC)cc2)c2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of (2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is BRERQVTWUGHEGQ-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H29ClN2O3/c1-4-30(22-13-11-21(29)12-14-22)28(33)25-17-19(2)31(26-8-6-5-7-24(25)26)27(32)18-20-9-15-23(34-3)16-10-20/h5-16,19,25H,4,17-18H2,1-3H3/t19-,25+/m0/s1.
What are the key properties of (2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 477.00 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 58732790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).