2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine

C25H38N4 — CID 144722224

IUPAC2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nc2ccccc2n1C1CCN(CC2=CCCC(C)(C)C2)CC1
InChIInChI=1S/C25H38N4/c1-4-26-15-11-24-27-22-9-5-6-10-23(22)29(24)21-12-16-28(17-13-21)19-20-8-7-14-25(2,3)18-20/h5-6,8-10,21,26H,4,7,11-19H2,1-3H3
InChIKeyOYFWICYIADOWGV-UHFFFAOYSA-N
MW394.61 g/mol
LogP4.96
Rot. Bonds7

About 2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine

2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine (PubChem CID 144722224) has the molecular formula C25H38N4 and a molecular weight of 394.61 g/mol. Its IUPAC name is 2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine
PubChem CID144722224
Molecular FormulaC25H38N4
Molecular Weight394.61 g/mol
Exact Mass394.31
IUPAC Name2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nc2ccccc2n1C1CCN(CC2=CCCC(C)(C)C2)CC1
InChIInChI=1S/C25H38N4/c1-4-26-15-11-24-27-22-9-5-6-10-23(22)29(24)21-12-16-28(17-13-21)19-20-8-7-14-25(2,3)18-20/h5-6,8-10,21,26H,4,7,11-19H2,1-3H3
InChIKeyOYFWICYIADOWGV-UHFFFAOYSA-N
XLogP4.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine?
The IUPAC name of 2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine (CID 144722224) is 2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine is CCNCCc1nc2ccccc2n1C1CCN(CC2=CCCC(C)(C)C2)CC1.
What is the InChIKey of 2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine?
The InChIKey is OYFWICYIADOWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4/c1-4-26-15-11-24-27-22-9-5-6-10-23(22)29(24)21-12-16-28(17-13-21)19-20-8-7-14-25(2,3)18-20/h5-6,8-10,21,26H,4,7,11-19H2,1-3H3.
What are the key properties of 2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine?
2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine has a molecular weight of 394.61 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(5,5-dimethylcyclohexen-1-yl)methyl]piperidin-4-yl]benzimidazol-2-yl]-N-ethylethanamine is sourced from PubChem (CID 144722224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).