2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide

C33H33ClN4O3 — CID 177320138

IUPAC2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide
SMILESC=C(CCN(C)C(=O)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3c(C)cc(C)cc23)cc1)ON=C(C)C
InChIInChI=1S/C33H33ClN4O3/c1-20(2)37-41-23(5)15-16-38(6)33(40)24-11-13-25(14-12-24)35-32(39)28-19-30(26-9-7-8-10-29(26)34)36-31-22(4)17-21(3)18-27(28)31/h7-14,17-19H,5,15-16H2,1-4,6H3,(H,35,39)
InChIKeyYMHQSXUCKIPNMO-UHFFFAOYSA-N
MW569.11 g/mol
LogP7.81
Rot. Bonds9

About 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide

2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide (PubChem CID 177320138) has the molecular formula C33H33ClN4O3 and a molecular weight of 569.11 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide
PubChem CID177320138
Molecular FormulaC33H33ClN4O3
Molecular Weight569.11 g/mol
Exact Mass568.22
IUPAC Name2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide
SMILESC=C(CCN(C)C(=O)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3c(C)cc(C)cc23)cc1)ON=C(C)C
InChIInChI=1S/C33H33ClN4O3/c1-20(2)37-41-23(5)15-16-38(6)33(40)24-11-13-25(14-12-24)35-32(39)28-19-30(26-9-7-8-10-29(26)34)36-31-22(4)17-21(3)18-27(28)31/h7-14,17-19H,5,15-16H2,1-4,6H3,(H,35,39)
InChIKeyYMHQSXUCKIPNMO-UHFFFAOYSA-N
XLogP7.81
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.11
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-[4-(2-hydroxyprop-2-enylcarbamoyl)phenyl]-6,8-dimethylquinoline-4-carboxamide
CID 177319795
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide
CID 177319891
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide
CID 177320262
6,8-dimethyl-N-[4-[methyl-[5-methyl-4-[(Z)-prop-1-enoxy]hex-4-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320016
6,8-dimethyl-N-[4-[methyl-[6-methyl-5-[(Z)-prop-1-enoxy]hept-5-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320155
4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
CID 177320011
2-(2-chlorophenyl)-6,8-dimethyl-N-[5-[2-(2-methyl-1,3-oxazol-5-yl)ethylcarbamoyl]-2-pyridinyl]quinoline-4-carboxamide
CID 177319702
2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide
CID 177319759
2-(4-chlorophenyl)-6,8-dimethyl-N-(4-phenoxyphenyl)quinoline-4-carboxamide
CID 9497835
6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320161
methyl 4-[(6,8-dimethyl-2-pyridin-2-ylquinoline-4-carbonyl)amino]benzoate
CID 177319819
N-[4-[(4-ethyl-3-methyl-1,2-oxazol-5-yl)methyl-methylcarbamoyl]phenyl]-6,8-dimethyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 177319821

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide (CID 177320138) is 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide is C=C(CCN(C)C(=O)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3c(C)cc(C)cc23)cc1)ON=C(C)C.
What is the InChIKey of 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide?
The InChIKey is YMHQSXUCKIPNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O3/c1-20(2)37-41-23(5)15-16-38(6)33(40)24-11-13-25(14-12-24)35-32(39)28-19-30(26-9-7-8-10-29(26)34)36-31-22(4)17-21(3)18-27(28)31/h7-14,17-19H,5,15-16H2,1-4,6H3,(H,35,39).
What are the key properties of 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide?
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide has a molecular weight of 569.11 g/mol, XLogP of 7.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 177320138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).