2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide

C32H32ClN5O2 — CID 177319891

IUPAC2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide
SMILESC/C(=N\N=C(/C)C(C)C)NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C32H32ClN5O2/c1-18(2)21(5)37-38-22(6)34-31(39)23-11-13-24(14-12-23)35-32(40)27-17-29(25-9-7-8-10-28(25)33)36-30-20(4)15-19(3)16-26(27)30/h7-18H,1-6H3,(H,35,40)(H,34,38,39)/b37-21+
InChIKeySCRBYKDUFUDVFP-FDALDRLYSA-N
MW554.09 g/mol
LogP7.60
Rot. Bonds6

About 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide

2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide (PubChem CID 177319891) has the molecular formula C32H32ClN5O2 and a molecular weight of 554.09 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide
PubChem CID177319891
Molecular FormulaC32H32ClN5O2
Molecular Weight554.09 g/mol
Exact Mass553.22
IUPAC Name2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide
SMILESC/C(=N\N=C(/C)C(C)C)NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3c(C)cc(C)cc23)cc1
InChIInChI=1S/C32H32ClN5O2/c1-18(2)21(5)37-38-22(6)34-31(39)23-11-13-24(14-12-23)35-32(40)27-17-29(25-9-7-8-10-28(25)33)36-30-20(4)15-19(3)16-26(27)30/h7-18H,1-6H3,(H,35,40)(H,34,38,39)/b37-21+
InChIKeySCRBYKDUFUDVFP-FDALDRLYSA-N
XLogP7.60
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide
CID 177320262
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide
CID 177320138
N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide
CID 177319699
8-chloro-2-(2-methylphenyl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 17371730
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
methyl 4-[(6,8-dimethyl-2-pyridin-2-ylquinoline-4-carbonyl)amino]benzoate
CID 177319819
2-(2-chlorophenyl)-6,8-dimethyl-N-[5-[2-(2-methyl-1,3-oxazol-5-yl)ethylcarbamoyl]-2-pyridinyl]quinoline-4-carboxamide
CID 177319702
6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320150
N-(4-chlorophenyl)-2-(2-methylphenyl)quinoline-4-carboxamide
CID 5069156
6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide
CID 177319770

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide?
The IUPAC name of 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) is 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide is C/C(=N\N=C(/C)C(C)C)NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3c(C)cc(C)cc23)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide?
The InChIKey is SCRBYKDUFUDVFP-FDALDRLYSA-N. The full InChI is InChI=1S/C32H32ClN5O2/c1-18(2)21(5)37-38-22(6)34-31(39)23-11-13-24(14-12-23)35-32(40)27-17-29(25-9-7-8-10-28(25)33)36-30-20(4)15-19(3)16-26(27)30/h7-18H,1-6H3,(H,35,40)(H,34,38,39)/b37-21+.
What are the key properties of 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide?
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide has a molecular weight of 554.09 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 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-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 177319891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).