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'}

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Related Compounds

2H-Benzimidazol-2-one, 1,3-dihydro-1-phenyl-
CID 84657
1,3-Dihydro-2H-naphth(2,3-d)imidazole-2-thione
CID 935396
5-Methylbenzimidazolone
CID 223134
1,3-Dihydro-1-(1,2,3,6-tetrahydro-1-(phenylmethyl)-4-pyridinyl)-2H-benzimidazol-2-one
CID 96482
2H-Benzimidazole-2-thione, 1,3-dihydro-5-methyl-
CID 712373
1H-Naphtho[2,3-d]imidazol-2(3H)-one
CID 13724742
6,6'-methylenebis(1H-benzimidazole-2-thiol)
CID 802901
1-(4-Methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 3629808
1-(2,3-dihydro-1H-inden-5-yl)-3-phenylurea
CID 4530884
N-phenyl-2,3-dihydro-1H-indole-1-carboxamide
CID 746892
5-(aminomethyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 757168
N,N'-Bis(4-methylphenyl)urea
CID 69295

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).