N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide

C23H19BrClN3O4 — CID 23107340

IUPACN-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H19BrClN3O4/c1-31-20-10-5-15(11-21(20)32-2)22(29)27-19-9-6-16(24)12-18(19)23(30)28-26-13-14-3-7-17(25)8-4-14/h3-13H,1-2H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyDPKDLAUEYBONEK-LGJNPRDNSA-N
MW516.78 g/mol
LogP5.14
Rot. Bonds7

About N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide

N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 23107340) has the molecular formula C23H19BrClN3O4 and a molecular weight of 516.78 g/mol. Its IUPAC name is N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
PubChem CID23107340
Molecular FormulaC23H19BrClN3O4
Molecular Weight516.78 g/mol
Exact Mass515.02
IUPAC NameN-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H19BrClN3O4/c1-31-20-10-5-15(11-21(20)32-2)22(29)27-19-9-6-16(24)12-18(19)23(30)28-26-13-14-3-7-17(25)8-4-14/h3-13H,1-2H3,(H,27,29)(H,28,30)/b26-13+
InChIKeyDPKDLAUEYBONEK-LGJNPRDNSA-N
XLogP5.14
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.78
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637861
N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637300
2-[(3,4-dimethoxybenzoyl)amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-methylbenzamide
CID 23107625
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(4-chlorobenzoyl)amino]benzamide
CID 94831822
N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637959
N-[4-chloro-2-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 23108097
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
[4-[(Z)-[(5-bromo-2-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6035159
[4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126005993
[4-bromo-2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126007217
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869
3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6034793

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide (CID 23107340) is N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)N/N=C/c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is DPKDLAUEYBONEK-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19BrClN3O4/c1-31-20-10-5-15(11-21(20)32-2)22(29)27-19-9-6-16(24)12-18(19)23(30)28-26-13-14-3-7-17(25)8-4-14/h3-13H,1-2H3,(H,27,29)(H,28,30)/b26-13+.
What are the key properties of N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 516.78 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 23107340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).