1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one

C21H22N4O — CID 91072390

IUPAC1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one
SMILESCCn1c(CC(=O)Cc2nc3ccccc3n2CC)nc2ccccc21
InChIInChI=1S/C21H22N4O/c1-3-24-18-11-7-5-9-16(18)22-20(24)13-15(26)14-21-23-17-10-6-8-12-19(17)25(21)4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyGFABIOOBCGBRNY-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.78
Rot. Bonds6

About 1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one

1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one (PubChem CID 91072390) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one
PubChem CID91072390
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one
SMILESCCn1c(CC(=O)Cc2nc3ccccc3n2CC)nc2ccccc21
InChIInChI=1S/C21H22N4O/c1-3-24-18-11-7-5-9-16(18)22-20(24)13-15(26)14-21-23-17-10-6-8-12-19(17)25(21)4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyGFABIOOBCGBRNY-UHFFFAOYSA-N
XLogP3.78
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-bis(1-ethylbenzimidazol-2-yl)propan-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

1-(1-ethylbenzimidazol-2-yl)butan-2-one
CID 79754082
1-(ethylamino)-3-(1-ethylbenzimidazol-2-yl)propan-2-one
CID 116562664
1-(1-ethylbenzimidazol-2-yl)-3-(propylamino)propan-2-one
CID 116562942
1-(1-ethylbenzimidazol-2-yl)-3,3-dimethylbutan-2-one
CID 79753443
2-(1-ethylbenzimidazol-2-yl)-1-pyrimidin-2-ylethanone
CID 79753775
1-(1-aminocyclopentyl)-3-(1-ethylbenzimidazol-2-yl)propan-2-one
CID 116578839
1-(1-ethylbenzimidazol-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589893
3-amino-3-ethyl-1-(1-ethylbenzimidazol-2-yl)pentan-2-one
CID 116592819
1-(1-ethylbenzimidazol-2-yl)-3-propylhexan-2-one
CID 115782747
1-(1-ethylbenzimidazol-2-yl)-3-(thian-4-yl)propan-2-one
CID 105114577
1-(2-bromophenyl)-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 79755660
1-cyclobutyl-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 79753193

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one?
The IUPAC name of 1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one (CID 91072390) is 1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one?
The canonical SMILES for 1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one is CCn1c(CC(=O)Cc2nc3ccccc3n2CC)nc2ccccc21.
What is the InChIKey of 1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one?
The InChIKey is GFABIOOBCGBRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-24-18-11-7-5-9-16(18)22-20(24)13-15(26)14-21-23-17-10-6-8-12-19(17)25(21)4-2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one?
1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one has a molecular weight of 346.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-ethylbenzimidazol-2-yl)propan-2-one is sourced from PubChem (CID 91072390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).