N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine

C28H32FN5 — CID 12891570

IUPACN-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
SMILESFc1ccc(Cn2c(NC3CCN(CCCNc4ccccc4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C28H32FN5/c29-23-13-11-22(12-14-23)21-34-27-10-5-4-9-26(27)32-28(34)31-25-15-19-33(20-16-25)18-6-17-30-24-7-2-1-3-8-24/h1-5,7-14,25,30H,6,15-21H2,(H,31,32)
InChIKeyZODFEUDRJPYKLM-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.60
Rot. Bonds9

About N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine

N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine (PubChem CID 12891570) has the molecular formula C28H32FN5 and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
PubChem CID12891570
Molecular FormulaC28H32FN5
Molecular Weight457.60 g/mol
Exact Mass457.26
IUPAC NameN-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
SMILESFc1ccc(Cn2c(NC3CCN(CCCNc4ccccc4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C28H32FN5/c29-23-13-11-22(12-14-23)21-34-27-10-5-4-9-26(27)32-28(34)31-25-15-19-33(20-16-25)18-6-17-30-24-7-2-1-3-8-24/h1-5,7-14,25,30H,6,15-21H2,(H,31,32)
InChIKeyZODFEUDRJPYKLM-UHFFFAOYSA-N
XLogP5.60
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?
The IUPAC name of N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine (CID 12891570) is N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine.
What is the SMILES notation for N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?
The canonical SMILES for N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine is Fc1ccc(Cn2c(NC3CCN(CCCNc4ccccc4)CC3)nc3ccccc32)cc1.
What is the InChIKey of N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?
The InChIKey is ZODFEUDRJPYKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5/c29-23-13-11-22(12-14-23)21-34-27-10-5-4-9-26(27)32-28(34)31-25-15-19-33(20-16-25)18-6-17-30-24-7-2-1-3-8-24/h1-5,7-14,25,30H,6,15-21H2,(H,31,32).
What are the key properties of N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine?
N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine has a molecular weight of 457.60 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-anilinopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine is sourced from PubChem (CID 12891570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).