5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one

C14H13N3O — CID 116926027

IUPAC5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESNc1ccc(Cc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C14H13N3O/c15-11-4-1-9(2-5-11)7-10-3-6-12-13(8-10)17-14(18)16-12/h1-6,8H,7,15H2,(H2,16,17,18)
InChIKeySIHQLNWXQNNQNV-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.03
Rot. Bonds2

About 5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one

5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 116926027) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID116926027
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESNc1ccc(Cc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C14H13N3O/c15-11-4-1-9(2-5-11)7-10-3-6-12-13(8-10)17-14(18)16-12/h1-6,8H,7,15H2,(H2,16,17,18)
InChIKeySIHQLNWXQNNQNV-UHFFFAOYSA-N
XLogP2.03
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one 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 5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one (CID 116926027) is 5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one is Nc1ccc(Cc2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of 5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is SIHQLNWXQNNQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c15-11-4-1-9(2-5-11)7-10-3-6-12-13(8-10)17-14(18)16-12/h1-6,8H,7,15H2,(H2,16,17,18).
What are the key properties of 5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 239.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 116926027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).