2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C24H21ClN4O4 — CID 170838447

IUPAC2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccc3nc(-c4ccc(Cl)cc4)[nH]c3c2)cc(OC)c1OC
InChIInChI=1S/C24H21ClN4O4/c1-31-20-10-14(11-21(32-2)22(20)33-3)13-26-29-24(30)16-6-9-18-19(12-16)28-23(27-18)15-4-7-17(25)8-5-15/h4-13H,1-3H3,(H,27,28)(H,29,30)
InChIKeyWWSYMIDXOFNHOH-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.67
Rot. Bonds7

About 2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 170838447) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID170838447
Molecular FormulaC24H21ClN4O4
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC Name2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccc3nc(-c4ccc(Cl)cc4)[nH]c3c2)cc(OC)c1OC
InChIInChI=1S/C24H21ClN4O4/c1-31-20-10-14(11-21(32-2)22(20)33-3)13-26-29-24(30)16-6-9-18-19(12-16)28-23(27-18)15-4-7-17(25)8-5-15/h4-13H,1-3H3,(H,27,28)(H,29,30)
InChIKeyWWSYMIDXOFNHOH-UHFFFAOYSA-N
XLogP4.67
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(4-methoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838451
2-(2-hydroxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781361
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838399
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 170838403
N-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527194
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527155
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527233
2-(2-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781383
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522957
2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 171663377
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 136781386

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 170838447) is 2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is COc1cc(C=NNC(=O)c2ccc3nc(-c4ccc(Cl)cc4)[nH]c3c2)cc(OC)c1OC.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is WWSYMIDXOFNHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c1-31-20-10-14(11-21(32-2)22(20)33-3)13-26-29-24(30)16-6-9-18-19(12-16)28-23(27-18)15-4-7-17(25)8-5-15/h4-13H,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 464.91 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 170838447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).