3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one

C14H21N3O2 — CID 106938183

IUPAC3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one
SMILESCC(C)(N)COCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H21N3O2/c1-14(2,15)10-19-9-5-8-17-12-7-4-3-6-11(12)16-13(17)18/h3-4,6-7H,5,8-10,15H2,1-2H3,(H,16,18)
InChIKeyDSGXGDSSBPJFSR-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.47
Rot. Bonds6

About 3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one

3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one (PubChem CID 106938183) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one
PubChem CID106938183
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one
SMILESCC(C)(N)COCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H21N3O2/c1-14(2,15)10-19-9-5-8-17-12-7-4-3-6-11(12)16-13(17)18/h3-4,6-7H,5,8-10,15H2,1-2H3,(H,16,18)
InChIKeyDSGXGDSSBPJFSR-UHFFFAOYSA-N
XLogP1.47
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(2-amino-2-methylpropoxy)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-(2-amino-2-methylbutoxy)propyl]-1H-benzimidazol-2-one
CID 106938306
3-(3-aminooxypropyl)-1H-benzimidazol-2-one
CID 106938634
3-[3-[2-(propylamino)ethoxy]propyl]-1H-benzimidazol-2-one
CID 106937920
3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one
CID 61035080
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527
3-(3-aminopropyl)-1H-benzimidazol-2-one;hydrochloride
CID 52983660
3-(3-piperidin-4-yloxypropyl)-1H-benzimidazol-2-one
CID 106937632
3-[3-(pyrrolidin-2-ylmethoxy)propyl]-1H-benzimidazol-2-one
CID 106937791
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
3-[3-(piperidin-2-ylmethoxy)propyl]-1H-benzimidazol-2-one
CID 106937761
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519640

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one (CID 106938183) is 3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one is CC(C)(N)COCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one?
The InChIKey is DSGXGDSSBPJFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2,15)10-19-9-5-8-17-12-7-4-3-6-11(12)16-13(17)18/h3-4,6-7H,5,8-10,15H2,1-2H3,(H,16,18).
What are the key properties of 3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one?
3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 106938183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).