(2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide

C27H27ClN2O3 — CID 58732771

IUPAC(2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCCN(C(=O)[C@H]1C[C@H](C)N(C(=O)COc2ccccc2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN2O3/c1-3-29(21-15-13-20(28)14-16-21)27(32)24-17-19(2)30(25-12-8-7-11-23(24)25)26(31)18-33-22-9-5-4-6-10-22/h4-16,19,24H,3,17-18H2,1-2H3/t19-,24-/m0/s1
InChIKeyXHPJMOABZAXGJX-CYFREDJKSA-N
MW462.98 g/mol
LogP5.68
Rot. Bonds6

About (2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide

(2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 58732771) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is (2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID58732771
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC Name(2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCCN(C(=O)[C@H]1C[C@H](C)N(C(=O)COc2ccccc2)c2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN2O3/c1-3-29(21-15-13-20(28)14-16-21)27(32)24-17-19(2)30(25-12-8-7-11-23(24)25)26(31)18-33-22-9-5-4-6-10-22/h4-16,19,24H,3,17-18H2,1-2H3/t19-,24-/m0/s1
InChIKeyXHPJMOABZAXGJX-CYFREDJKSA-N
XLogP5.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 58732790
N-(4-chlorophenyl)-N-ethyl-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165820
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
(2R,4R)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165711
ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate
CID 67166265
N-(4-chlorophenyl)-N-ethyl-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165901
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
N-(2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl)-2-phenoxy-N-phenylacetamide
CID 17354822
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
N-(3,4-dimethylphenyl)-N-ethyl-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165995
2-(4-methoxyphenoxy)-N-[(2S,4R)-1-[2-(4-methoxyphenoxy)acetyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 1212270

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide (CID 58732771) is (2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide is CCN(C(=O)[C@H]1C[C@H](C)N(C(=O)COc2ccccc2)c2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of (2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is XHPJMOABZAXGJX-CYFREDJKSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-3-29(21-15-13-20(28)14-16-21)27(32)24-17-19(2)30(25-12-8-7-11-23(24)25)26(31)18-33-22-9-5-4-6-10-22/h4-16,19,24H,3,17-18H2,1-2H3/t19-,24-/m0/s1.
What are the key properties of (2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide?
(2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 58732771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).