(3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate

C14H26N2O2 — CID 62825536

IUPAC(3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate
SMILESCC1CCCC(OC(=O)CN2CCCNCC2)C1
InChIInChI=1S/C14H26N2O2/c1-12-4-2-5-13(10-12)18-14(17)11-16-8-3-6-15-7-9-16/h12-13,15H,2-11H2,1H3
InChIKeyLETULMJVENOMKD-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.40
Rot. Bonds3

About (3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate

(3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate (PubChem CID 62825536) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate
PubChem CID62825536
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name(3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate
SMILESCC1CCCC(OC(=O)CN2CCCNCC2)C1
InChIInChI=1S/C14H26N2O2/c1-12-4-2-5-13(10-12)18-14(17)11-16-8-3-6-15-7-9-16/h12-13,15H,2-11H2,1H3
InChIKeyLETULMJVENOMKD-UHFFFAOYSA-N
XLogP1.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate 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 (3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate?
The IUPAC name of (3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate (CID 62825536) is (3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate.
What is the SMILES notation for (3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate?
The canonical SMILES for (3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate is CC1CCCC(OC(=O)CN2CCCNCC2)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate?
The InChIKey is LETULMJVENOMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-12-4-2-5-13(10-12)18-14(17)11-16-8-3-6-15-7-9-16/h12-13,15H,2-11H2,1H3.
What are the key properties of (3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate?
(3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate has a molecular weight of 254.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-(1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 62825536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).