3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one

C21H25N3O3 — CID 166198304

IUPAC3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one
SMILESCCC(NCCCn1c(=O)[nH]c2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O3/c1-2-16(15-8-9-19-20(14-15)27-13-12-26-19)22-10-5-11-24-18-7-4-3-6-17(18)23-21(24)25/h3-4,6-9,14,16,22H,2,5,10-13H2,1H3,(H,23,25)
InChIKeyHOANHOMWTKZDPN-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.23
Rot. Bonds7

About 3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one

3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one (PubChem CID 166198304) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one
PubChem CID166198304
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one
SMILESCCC(NCCCn1c(=O)[nH]c2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O3/c1-2-16(15-8-9-19-20(14-15)27-13-12-26-19)22-10-5-11-24-18-7-4-3-6-17(18)23-21(24)25/h3-4,6-9,14,16,22H,2,5,10-13H2,1H3,(H,23,25)
InChIKeyHOANHOMWTKZDPN-UHFFFAOYSA-N
XLogP3.23
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]acetamide
CID 166201690
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 97096373
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110400819
3-[3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propyl]-1H-benzimidazol-2-one
CID 166331361
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]ethanesulfonamide
CID 110400794
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 97025846
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-pyrazol-1-ylpropyl)propan-1-amine
CID 115708619
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide
CID 92878295
3-(4-fluorophenyl)-4-methyl-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]pentanamide
CID 110420339

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one (CID 166198304) is 3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one is CCC(NCCCn1c(=O)[nH]c2ccccc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one?
The InChIKey is HOANHOMWTKZDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-16(15-8-9-19-20(14-15)27-13-12-26-19)22-10-5-11-24-18-7-4-3-6-17(18)23-21(24)25/h3-4,6-9,14,16,22H,2,5,10-13H2,1H3,(H,23,25).
What are the key properties of 3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one?
3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one has a molecular weight of 367.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 166198304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).