2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride

C28H23ClN4O2 — CID 157182034

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride

2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride (PubChem CID 157182034) has the molecular formula C28H23ClN4O2 and a molecular weight of 482.97 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride
• PubChem CID: 157182034
• Molecular Formula: C28H23ClN4O2
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.15
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride
• SMILES: Cl.O=C(C(=C(O)c1cccc(NCc2cccnc2)c1)c1nc2ccccc2[nH]1)c1ccccc1
• InChI: InChI=1S/C28H22N4O2.ClH/c33-26(20-9-2-1-3-10-20)25(28-31-23-13-4-5-14-24(23)32-28)27(34)21-11-6-12-22(16-21)30-18-19-8-7-15-29-17-19;/h1-17,30,34H,18H2,(H,31,32);1H
• InChIKey: KKANUQCMJRSDLN-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride (CID 157182034) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride is Cl.O=C(C(=C(O)c1cccc(NCc2cccnc2)c1)c1nc2ccccc2[nH]1)c1ccccc1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride?

The InChIKey is KKANUQCMJRSDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2.ClH/c33-26(20-9-2-1-3-10-20)25(28-31-23-13-4-5-14-24(23)32-28)27(34)21-11-6-12-22(16-21)30-18-19-8-7-15-29-17-19;/h1-17,30,34H,18H2,(H,31,32);1H.

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride?

2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride has a molecular weight of 482.97 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 157182034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).