3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile

C13H22N2O — CID 63067700

IUPAC3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)C1CCCCCC1=O
InChIInChI=1S/C13H22N2O/c1-11(2)15(10-6-9-14)12-7-4-3-5-8-13(12)16/h11-12H,3-8,10H2,1-2H3
InChIKeyHPTDBLAHKQIZHQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.51
Rot. Bonds4

About 3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile

3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile (PubChem CID 63067700) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile
PubChem CID63067700
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)C1CCCCCC1=O
InChIInChI=1S/C13H22N2O/c1-11(2)15(10-6-9-14)12-7-4-3-5-8-13(12)16/h11-12H,3-8,10H2,1-2H3
InChIKeyHPTDBLAHKQIZHQ-UHFFFAOYSA-N
XLogP2.51
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile 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-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile (CID 63067700) is 3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)C1CCCCCC1=O.
What is the InChIKey of 3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile?
The InChIKey is HPTDBLAHKQIZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11(2)15(10-6-9-14)12-7-4-3-5-8-13(12)16/h11-12H,3-8,10H2,1-2H3.
What are the key properties of 3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile?
3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile has a molecular weight of 222.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxocycloheptyl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 63067700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).