1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole

C16H26N2 — CID 121336124

IUPAC1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole
SMILESCCCC(CCC)C1=CC2C(C=C1)N=CN2CC
InChIInChI=1S/C16H26N2/c1-4-7-13(8-5-2)14-9-10-15-16(11-14)18(6-3)12-17-15/h9-13,15-16H,4-8H2,1-3H3
InChIKeyUMGXMXGPRIFMKE-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.80
Rot. Bonds6

About 1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole

1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole (PubChem CID 121336124) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole.

Molecular Properties

Compound Name1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole
PubChem CID121336124
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole
SMILESCCCC(CCC)C1=CC2C(C=C1)N=CN2CC
InChIInChI=1S/C16H26N2/c1-4-7-13(8-5-2)14-9-10-15-16(11-14)18(6-3)12-17-15/h9-13,15-16H,4-8H2,1-3H3
InChIKeyUMGXMXGPRIFMKE-UHFFFAOYSA-N
XLogP3.80
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole?
The IUPAC name of 1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole (CID 121336124) is 1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole.
What is the SMILES notation for 1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole?
The canonical SMILES for 1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole is CCCC(CCC)C1=CC2C(C=C1)N=CN2CC.
What is the InChIKey of 1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole?
The InChIKey is UMGXMXGPRIFMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-7-13(8-5-2)14-9-10-15-16(11-14)18(6-3)12-17-15/h9-13,15-16H,4-8H2,1-3H3.
What are the key properties of 1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole?
1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole has a molecular weight of 246.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-heptan-4-yl-3a,7a-dihydrobenzimidazole is sourced from PubChem (CID 121336124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).