N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide

C25H29N3O2 — CID 92660908

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccccc1Nc1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c2ccccc2n1
InChIInChI=1S/C25H29N3O2/c1-16-9-8-13-20(17(16)2)28-25(29)19-15-24(26-21-11-5-4-10-18(19)21)27-22-12-6-7-14-23(22)30-3/h4-7,10-12,14-17,20H,8-9,13H2,1-3H3,(H,26,27)(H,28,29)/t16-,17+,20-/m1/s1
InChIKeySEAJQKUKYIKKCM-FUHIMQAGSA-N
MW403.53 g/mol
LogP5.54
Rot. Bonds5

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide (PubChem CID 92660908) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
PubChem CID92660908
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccccc1Nc1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c2ccccc2n1
InChIInChI=1S/C25H29N3O2/c1-16-9-8-13-20(17(16)2)28-25(29)19-15-24(26-21-11-5-4-10-18(19)21)27-22-12-6-7-14-23(22)30-3/h4-7,10-12,14-17,20H,8-9,13H2,1-3H3,(H,26,27)(H,28,29)/t16-,17+,20-/m1/s1
InChIKeySEAJQKUKYIKKCM-FUHIMQAGSA-N
XLogP5.54
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-(2-methylanilino)quinoline-4-carboxamide
CID 20854511
2-(3,4-dimethoxyanilino)-N-(2,3-dimethylcyclohexyl)quinoline-4-carboxamide
CID 20854362
2-(3,4-dimethoxyanilino)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
CID 92660878
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 92695624
N-(2,3-dimethylcyclohexyl)-2-phenylquinoline-4-carboxamide
CID 5141902
N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 15990959
2-(2,4-dimethylanilino)-N-(2-methylcyclohexyl)quinoline-4-carboxamide
CID 20854538
N-[2-[benzyl(methyl)amino]ethyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 20854638
2-(4-chlorophenyl)sulfanyl-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]quinoline-4-carboxamide
CID 124772788
2-(4-chlorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)quinoline-4-carboxamide
CID 22421378
N-(2-methoxyphenyl)-4-methylquinolin-2-amine
CID 847633
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 51695382

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide (CID 92660908) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide is COc1ccccc1Nc1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c2ccccc2n1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
The InChIKey is SEAJQKUKYIKKCM-FUHIMQAGSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16-9-8-13-20(17(16)2)28-25(29)19-15-24(26-21-11-5-4-10-18(19)21)27-22-12-6-7-14-23(22)30-3/h4-7,10-12,14-17,20H,8-9,13H2,1-3H3,(H,26,27)(H,28,29)/t16-,17+,20-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2-methoxyanilino)quinoline-4-carboxamide is sourced from PubChem (CID 92660908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).