N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide

C28H24ClN5O4 — CID 6001803

IUPACN'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C\c2cc3ccc(C)cc3nc2Cl)cc1
InChIInChI=1S/C28H24ClN5O4/c1-3-38-21-12-10-20(11-13-21)31-26(35)22-6-4-5-7-23(22)33-27(36)28(37)34-30-16-19-15-18-9-8-17(2)14-24(18)32-25(19)29/h4-16H,3H2,1-2H3,(H,31,35)(H,33,36)(H,34,37)/b30-16-
InChIKeyYBTCACLEBUKJEN-UHBFCERESA-N
MW529.98 g/mol
LogP4.94
Rot. Bonds7

About N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide

N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide (PubChem CID 6001803) has the molecular formula C28H24ClN5O4 and a molecular weight of 529.98 g/mol. Its IUPAC name is N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
PubChem CID6001803
Molecular FormulaC28H24ClN5O4
Molecular Weight529.98 g/mol
Exact Mass529.15
IUPAC NameN'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C\c2cc3ccc(C)cc3nc2Cl)cc1
InChIInChI=1S/C28H24ClN5O4/c1-3-38-21-12-10-20(11-13-21)31-26(35)22-6-4-5-7-23(22)33-27(36)28(37)34-30-16-19-15-18-9-8-17(2)14-24(18)32-25(19)29/h4-16H,3H2,1-2H3,(H,31,35)(H,33,36)(H,34,37)/b30-16-
InChIKeyYBTCACLEBUKJEN-UHBFCERESA-N
XLogP4.94
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.98
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]-N'-[(Z)-(2-hydroxyphenyl)methylideneamino]oxamide
CID 136808223
N'-[(4-chlorophenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
CID 5239737
N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
CID 3631981
N'-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061370
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-fluorobenzamide
CID 9236611
[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4094463
[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5235607
N'-[(2,4-dichlorophenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 2244299
N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 3437930
2-[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6024920
[1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4143512
N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 4941456

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide?
The IUPAC name of N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide (CID 6001803) is N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide.
What is the SMILES notation for N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide?
The canonical SMILES for N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide is CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C\c2cc3ccc(C)cc3nc2Cl)cc1.
What is the InChIKey of N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide?
The InChIKey is YBTCACLEBUKJEN-UHBFCERESA-N. The full InChI is InChI=1S/C28H24ClN5O4/c1-3-38-21-12-10-20(11-13-21)31-26(35)22-6-4-5-7-23(22)33-27(36)28(37)34-30-16-19-15-18-9-8-17(2)14-24(18)32-25(19)29/h4-16H,3H2,1-2H3,(H,31,35)(H,33,36)(H,34,37)/b30-16-.
What are the key properties of N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide?
N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide has a molecular weight of 529.98 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide is sourced from PubChem (CID 6001803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).