(2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C20H19ClN2O2 — CID 51935791

IUPAC(2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC[C@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O2/c1-13-11-17(20(22)25)16-7-2-3-8-18(16)23(13)19(24)10-9-14-5-4-6-15(21)12-14/h2-10,12-13,17H,11H2,1H3,(H2,22,25)/b10-9+/t13-,17-/m0/s1
InChIKeyAQSMSCQPVQUJCK-NJJNPSGXSA-N
MW354.84 g/mol
LogP3.75
Rot. Bonds3

About (2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 51935791) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID51935791
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name(2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC[C@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O2/c1-13-11-17(20(22)25)16-7-2-3-8-18(16)23(13)19(24)10-9-14-5-4-6-15(21)12-14/h2-10,12-13,17H,11H2,1H3,(H2,22,25)/b10-9+/t13-,17-/m0/s1
InChIKeyAQSMSCQPVQUJCK-NJJNPSGXSA-N
XLogP3.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935797
(2R,4S)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935794
(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 6554479
(2S,4R)-1-(2,4-dichloro-5-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935821
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935811
N-[2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 5290618
N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 5497812
(2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 124856955
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
(E)-N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide
CID 40911288
(E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 16547585
1-[4-(3-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 22182590

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 51935791) is (2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is C[C@H]1C[C@H](C(N)=O)c2ccccc2N1C(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of (2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is AQSMSCQPVQUJCK-NJJNPSGXSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-13-11-17(20(22)25)16-7-2-3-8-18(16)23(13)19(24)10-9-14-5-4-6-15(21)12-14/h2-10,12-13,17H,11H2,1H3,(H2,22,25)/b10-9+/t13-,17-/m0/s1.
What are the key properties of (2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 354.84 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 51935791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).