3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one

C16H17N3O2 — CID 61035080

IUPAC3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one
SMILESNc1ccc(OCCCn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C16H17N3O2/c17-12-6-8-13(9-7-12)21-11-3-10-19-15-5-2-1-4-14(15)18-16(19)20/h1-2,4-9H,3,10-11,17H2,(H,18,20)
InChIKeyQOWRESBGGZKTBJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.38
Rot. Bonds5

About 3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one

3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one (PubChem CID 61035080) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one
PubChem CID61035080
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one
SMILESNc1ccc(OCCCn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C16H17N3O2/c17-12-6-8-13(9-7-12)21-11-3-10-19-15-5-2-1-4-14(15)18-16(19)20/h1-2,4-9H,3,10-11,17H2,(H,18,20)
InChIKeyQOWRESBGGZKTBJ-UHFFFAOYSA-N
XLogP2.38
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-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

Related Compounds

3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde
CID 38898419
3-(3-aminooxypropyl)-1H-benzimidazol-2-one
CID 106938634
3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 26990271
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527
3-(3-aminopropyl)-1H-benzimidazol-2-one;hydrochloride
CID 52983660
3-[3-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one
CID 106938306
3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one
CID 106938183
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
3-(3-piperidin-4-yloxypropyl)-1H-benzimidazol-2-one
CID 106937632
2-(4-fluorophenoxy)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]ethanesulfonamide
CID 110617588

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one (CID 61035080) is 3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one is Nc1ccc(OCCCn2c(=O)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one?
The InChIKey is QOWRESBGGZKTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-12-6-8-13(9-7-12)21-11-3-10-19-15-5-2-1-4-14(15)18-16(19)20/h1-2,4-9H,3,10-11,17H2,(H,18,20).
What are the key properties of 3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one?
3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one has a molecular weight of 283.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 61035080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).