1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone

C16H20N2O3 — CID 115824359

IUPAC1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone
SMILESCCCn1c(CC(=O)C2COCCO2)nc2ccccc21
InChIInChI=1S/C16H20N2O3/c1-2-7-18-13-6-4-3-5-12(13)17-16(18)10-14(19)15-11-20-8-9-21-15/h3-6,15H,2,7-11H2,1H3
InChIKeyCFOUZJDIVNQFML-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.97
Rot. Bonds5

About 1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone

1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone (PubChem CID 115824359) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone
PubChem CID115824359
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone
SMILESCCCn1c(CC(=O)C2COCCO2)nc2ccccc21
InChIInChI=1S/C16H20N2O3/c1-2-7-18-13-6-4-3-5-12(13)17-16(18)10-14(19)15-11-20-8-9-21-15/h3-6,15H,2,7-11H2,1H3
InChIKeyCFOUZJDIVNQFML-UHFFFAOYSA-N
XLogP1.97
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(1-propylbenzimidazol-2-yl)butan-2-one
CID 116550850
2-(1-propylbenzimidazol-2-yl)-1-(thian-2-yl)ethanone
CID 80621942
1-(1-methylcyclopentyl)-2-(1-propylbenzimidazol-2-yl)ethanone
CID 115781900
4,4-dimethyl-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 79754432
3-hydroxy-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 103453160
6-amino-1-(1-propylbenzimidazol-2-yl)hexan-2-one
CID 116572144
3-methyl-1-(1-propylbenzimidazol-2-yl)hexan-2-one
CID 115781923
7-amino-1-(1-propylbenzimidazol-2-yl)heptan-2-one
CID 116550162
5-amino-3-methyl-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 116595070
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
1-(3-methylpyrrolidin-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone
CID 116570155
2-(1-propylbenzimidazol-2-yl)-1-pyrimidin-5-ylethanone
CID 102923180

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone?
The IUPAC name of 1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone (CID 115824359) is 1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone is CCCn1c(CC(=O)C2COCCO2)nc2ccccc21.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone?
The InChIKey is CFOUZJDIVNQFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-7-18-13-6-4-3-5-12(13)17-16(18)10-14(19)15-11-20-8-9-21-15/h3-6,15H,2,7-11H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone?
1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone has a molecular weight of 288.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-2-(1-propylbenzimidazol-2-yl)ethanone is sourced from PubChem (CID 115824359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).