1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione

C15H17N3O2 — CID 60975345

IUPAC1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione
SMILESCC(c1nc2ccccc2[nH]1)N1C(=O)CCCCC1=O
InChIInChI=1S/C15H17N3O2/c1-10(18-13(19)8-4-5-9-14(18)20)15-16-11-6-2-3-7-12(11)17-15/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,16,17)
InChIKeyUSBVJSXFXKLTLB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.55
Rot. Bonds2

About 1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione

1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione (PubChem CID 60975345) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione
PubChem CID60975345
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione
SMILESCC(c1nc2ccccc2[nH]1)N1C(=O)CCCCC1=O
InChIInChI=1S/C15H17N3O2/c1-10(18-13(19)8-4-5-9-14(18)20)15-16-11-6-2-3-7-12(11)17-15/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,16,17)
InChIKeyUSBVJSXFXKLTLB-UHFFFAOYSA-N
XLogP2.55
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione 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-(1H-benzimidazol-2-yl)ethyl]piperidine-2,6-dione
CID 60975490
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpyrrole-2,5-dione
CID 60975491
4-[1-(1H-benzimidazol-2-yl)ethyl]-1,2,4-triazolidine-3,5-dione
CID 107409781
2-propan-2-yl-1H-benzimidazole
CID 22121
2-[1-(3,5-dimethylpiperidin-1-yl)ethyl]-1H-benzimidazole
CID 82336437
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
N-[1-(1H-benzimidazol-2-yl)ethyl]-1-methylcyclopentane-1-carboxamide
CID 78925715
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-propan-2-ylurea
CID 23548549
2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid
CID 66173148
[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]azanium
CID 7008225
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 86988041

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione?
The IUPAC name of 1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione (CID 60975345) is 1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione.
What is the SMILES notation for 1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione?
The canonical SMILES for 1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione is CC(c1nc2ccccc2[nH]1)N1C(=O)CCCCC1=O.
What is the InChIKey of 1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione?
The InChIKey is USBVJSXFXKLTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10(18-13(19)8-4-5-9-14(18)20)15-16-11-6-2-3-7-12(11)17-15/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,16,17).
What are the key properties of 1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione?
1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione has a molecular weight of 271.32 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-benzimidazol-2-yl)ethyl]azepane-2,7-dione is sourced from PubChem (CID 60975345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).