2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

C23H20ClN3O4 — CID 46496316

IUPAC2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)c(OC)c1
InChIInChI=1S/C23H20ClN3O4/c1-30-18-11-10-16(21(13-18)31-2)14-25-27-22(28)15-6-5-7-17(12-15)26-23(29)19-8-3-4-9-20(19)24/h3-14H,1-2H3,(H,26,29)(H,27,28)/b25-14+
InChIKeyPZXXJZPWECCPNV-AFUMVMLFSA-N
MW437.88 g/mol
LogP4.37
Rot. Bonds7

About 2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 46496316) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID46496316
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)c(OC)c1
InChIInChI=1S/C23H20ClN3O4/c1-30-18-11-10-16(21(13-18)31-2)14-25-27-22(28)15-6-5-7-17(12-15)26-23(29)19-8-3-4-9-20(19)24/h3-14H,1-2H3,(H,26,29)(H,27,28)/b25-14+
InChIKeyPZXXJZPWECCPNV-AFUMVMLFSA-N
XLogP4.37
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 46496316) is 2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)c(OC)c1.
What is the InChIKey of 2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is PZXXJZPWECCPNV-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-30-18-11-10-16(21(13-18)31-2)14-25-27-22(28)15-6-5-7-17(12-15)26-23(29)19-8-3-4-9-20(19)24/h3-14H,1-2H3,(H,26,29)(H,27,28)/b25-14+.
What are the key properties of 2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 437.88 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 46496316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).