4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide

C23H22N4O3 — CID 3748000

IUPAC4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCC1CC(Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O3/c1-16-14-21(24-17-8-3-2-4-9-17)20-12-5-6-13-22(20)26(16)23(28)25-18-10-7-11-19(15-18)27(29)30/h2-13,15-16,21,24H,14H2,1H3,(H,25,28)
InChIKeyWITCCQHRPBRFFP-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.58
Rot. Bonds4

About 4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide

4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 3748000) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound Name4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID3748000
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCC1CC(Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O3/c1-16-14-21(24-17-8-3-2-4-9-17)20-12-5-6-13-22(20)26(16)23(28)25-18-10-7-11-19(15-18)27(29)30/h2-13,15-16,21,24H,14H2,1H3,(H,25,28)
InChIKeyWITCCQHRPBRFFP-UHFFFAOYSA-N
XLogP5.58
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone
CID 3117899
4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate
CID 7283388
1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one
CID 695224
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-methoxyphenyl)methanone
CID 584780
1-[4-(3-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 22182590
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-bromophenyl)methanone
CID 2843974
2-methyl-N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2944621
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 1102966
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)nonan-1-one
CID 3613081
1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 10269267

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of 4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide (CID 3748000) is 4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for 4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for 4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide is CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is WITCCQHRPBRFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16-14-21(24-17-8-3-2-4-9-17)20-12-5-6-13-22(20)26(16)23(28)25-18-10-7-11-19(15-18)27(29)30/h2-13,15-16,21,24H,14H2,1H3,(H,25,28).
What are the key properties of 4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide?
4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 3748000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).