[4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone

C21H18N4O — CID 118858401

IUPAC[4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone
SMILESNc1ccc2nc(NCc3ccc(C(=O)c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C21H18N4O/c22-17-10-11-18-19(12-17)25-21(24-18)23-13-14-6-8-16(9-7-14)20(26)15-4-2-1-3-5-15/h1-12H,13,22H2,(H2,23,24,25)
InChIKeyMBKLNTKUQZSSPB-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.99
Rot. Bonds5

About [4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone

[4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone (PubChem CID 118858401) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is [4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone
PubChem CID118858401
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name[4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone
SMILESNc1ccc2nc(NCc3ccc(C(=O)c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C21H18N4O/c22-17-10-11-18-19(12-17)25-21(24-18)23-13-14-6-8-16(9-7-14)20(26)15-4-2-1-3-5-15/h1-12H,13,22H2,(H2,23,24,25)
InChIKeyMBKLNTKUQZSSPB-UHFFFAOYSA-N
XLogP3.99
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone 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 [4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone?
The IUPAC name of [4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone (CID 118858401) is [4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone is Nc1ccc2nc(NCc3ccc(C(=O)c4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of [4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone?
The InChIKey is MBKLNTKUQZSSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c22-17-10-11-18-19(12-17)25-21(24-18)23-13-14-6-8-16(9-7-14)20(26)15-4-2-1-3-5-15/h1-12H,13,22H2,(H2,23,24,25).
What are the key properties of [4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone?
[4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone has a molecular weight of 342.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]phenyl]-phenylmethanone is sourced from PubChem (CID 118858401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).