N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide

C24H22ClN3O4 — CID 66637861

IUPACN-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H22ClN3O4/c1-15-4-6-16(7-5-15)14-26-28-24(30)19-13-18(25)9-10-20(19)27-23(29)17-8-11-21(31-2)22(12-17)32-3/h4-14H,1-3H3,(H,27,29)(H,28,30)
InChIKeyAFIWKACUWLGNMA-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.68
Rot. Bonds7

About N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide

N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 66637861) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
PubChem CID66637861
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC NameN-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H22ClN3O4/c1-15-4-6-16(7-5-15)14-26-28-24(30)19-13-18(25)9-10-20(19)27-23(29)17-8-11-21(31-2)22(12-17)32-3/h4-14H,1-3H3,(H,27,29)(H,28,30)
InChIKeyAFIWKACUWLGNMA-UHFFFAOYSA-N
XLogP4.68
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.68
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-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 23107340
2-[(3,4-dimethoxybenzoyl)amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-methylbenzamide
CID 23107625
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
5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxybenzamide
CID 6894279
5-chloro-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 5057069
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 123860014
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717
5-chloro-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 4109085
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639120
N-[2-[[(2,5-dimethylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66638397
N-[(3-chlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693736

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide (CID 66637861) is N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is AFIWKACUWLGNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-15-4-6-16(7-5-15)14-26-28-24(30)19-13-18(25)9-10-20(19)27-23(29)17-8-11-21(31-2)22(12-17)32-3/h4-14H,1-3H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 451.91 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 66637861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).