1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone

C25H36N4O3 — CID 91947317

IUPAC1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone
SMILESCCCn1c(C2CCCN(C(=O)COCC(=O)N3CCCCCC3)C2)nc2ccccc21
InChIInChI=1S/C25H36N4O3/c1-2-13-29-22-12-6-5-11-21(22)26-25(29)20-10-9-16-28(17-20)24(31)19-32-18-23(30)27-14-7-3-4-8-15-27/h5-6,11-12,20H,2-4,7-10,13-19H2,1H3
InChIKeyDPOLCUHLPRNTPB-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.57
Rot. Bonds7

About 1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone

1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone (PubChem CID 91947317) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone
PubChem CID91947317
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone
SMILESCCCn1c(C2CCCN(C(=O)COCC(=O)N3CCCCCC3)C2)nc2ccccc21
InChIInChI=1S/C25H36N4O3/c1-2-13-29-22-12-6-5-11-21(22)26-25(29)20-10-9-16-28(17-20)24(31)19-32-18-23(30)27-14-7-3-4-8-15-27/h5-6,11-12,20H,2-4,7-10,13-19H2,1H3
InChIKeyDPOLCUHLPRNTPB-UHFFFAOYSA-N
XLogP3.57
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone 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

oxolan-2-yl-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947350
[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone
CID 91947211
1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 91947285
(1-ethylpyrazol-3-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947222
(5-cyclopropyl-1-methylpyrazol-3-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947263
(3-methyl-1,2-oxazol-5-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947250
1-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 91947231
(3-methyl-1-benzofuran-2-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947244
2-(2-cyclopropylbenzimidazol-1-yl)-1-[(3R)-3-ethoxypiperidin-1-yl]ethanone
CID 95283403
(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947259

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone (CID 91947317) is 1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone is CCCn1c(C2CCCN(C(=O)COCC(=O)N3CCCCCC3)C2)nc2ccccc21.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone?
The InChIKey is DPOLCUHLPRNTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-2-13-29-22-12-6-5-11-21(22)26-25(29)20-10-9-16-28(17-20)24(31)19-32-18-23(30)27-14-7-3-4-8-15-27/h5-6,11-12,20H,2-4,7-10,13-19H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone?
1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone has a molecular weight of 440.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone is sourced from PubChem (CID 91947317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).