3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide

C23H20ClN7 — CID 11553734

IUPAC3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide
SMILESN/C(CC(c1ccc(Cl)cc1)n1c(N)nc2ccccc21)=N\c1nc2ccccc2[nH]1
InChIInChI=1S/C23H20ClN7/c24-15-11-9-14(10-12-15)20(31-19-8-4-3-7-18(19)27-22(31)26)13-21(25)30-23-28-16-5-1-2-6-17(16)29-23/h1-12,20H,13H2,(H2,26,27)(H3,25,28,29,30)
InChIKeyZYIZPSHMZGVSJU-UHFFFAOYSA-N
MW429.92 g/mol
LogP4.82
Rot. Bonds5

About 3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide

3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide (PubChem CID 11553734) has the molecular formula C23H20ClN7 and a molecular weight of 429.92 g/mol. Its IUPAC name is 3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide.

Molecular Properties

Compound Name3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide
PubChem CID11553734
Molecular FormulaC23H20ClN7
Molecular Weight429.92 g/mol
Exact Mass429.15
IUPAC Name3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide
SMILESN/C(CC(c1ccc(Cl)cc1)n1c(N)nc2ccccc21)=N\c1nc2ccccc2[nH]1
InChIInChI=1S/C23H20ClN7/c24-15-11-9-14(10-12-15)20(31-19-8-4-3-7-18(19)27-22(31)26)13-21(25)30-23-28-16-5-1-2-6-17(16)29-23/h1-12,20H,13H2,(H2,26,27)(H3,25,28,29,30)
InChIKeyZYIZPSHMZGVSJU-UHFFFAOYSA-N
XLogP4.82
TPSA110.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide?
The IUPAC name of 3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide (CID 11553734) is 3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide.
What is the SMILES notation for 3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide?
The canonical SMILES for 3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide is N/C(CC(c1ccc(Cl)cc1)n1c(N)nc2ccccc21)=N\c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide?
The InChIKey is ZYIZPSHMZGVSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7/c24-15-11-9-14(10-12-15)20(31-19-8-4-3-7-18(19)27-22(31)26)13-21(25)30-23-28-16-5-1-2-6-17(16)29-23/h1-12,20H,13H2,(H2,26,27)(H3,25,28,29,30).
What are the key properties of 3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide?
3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide has a molecular weight of 429.92 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminobenzimidazol-1-yl)-N'-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)propanimidamide is sourced from PubChem (CID 11553734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).