6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one

C18H21N3O2 — CID 90683370

IUPAC6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one
SMILESCN(C)CCCOc1ccc2c(c1)[nH]c(=O)n2-c1ccccc1
InChIInChI=1S/C18H21N3O2/c1-20(2)11-6-12-23-15-9-10-17-16(13-15)19-18(22)21(17)14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,19,22)
InChIKeyHAPMXDNQVNREAF-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.65
Rot. Bonds6

About 6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one

6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one (PubChem CID 90683370) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one
PubChem CID90683370
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one
SMILESCN(C)CCCOc1ccc2c(c1)[nH]c(=O)n2-c1ccccc1
InChIInChI=1S/C18H21N3O2/c1-20(2)11-6-12-23-15-9-10-17-16(13-15)19-18(22)21(17)14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,19,22)
InChIKeyHAPMXDNQVNREAF-UHFFFAOYSA-N
XLogP2.65
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one?
The IUPAC name of 6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one (CID 90683370) is 6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one is CN(C)CCCOc1ccc2c(c1)[nH]c(=O)n2-c1ccccc1.
What is the InChIKey of 6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one?
The InChIKey is HAPMXDNQVNREAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-20(2)11-6-12-23-15-9-10-17-16(13-15)19-18(22)21(17)14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,19,22).
What are the key properties of 6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one?
6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one has a molecular weight of 311.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one is sourced from PubChem (CID 90683370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).