N-(cyanomethyl)-N-propylcycloheptanecarboxamide

C13H22N2O — CID 62586503

IUPACN-(cyanomethyl)-N-propylcycloheptanecarboxamide
SMILESCCCN(CC#N)C(=O)C1CCCCCC1
InChIInChI=1S/C13H22N2O/c1-2-10-15(11-9-14)13(16)12-7-5-3-4-6-8-12/h12H,2-8,10-11H2,1H3
InChIKeyRHIRVXDMAFVQJZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.72
Rot. Bonds4

About N-(cyanomethyl)-N-propylcycloheptanecarboxamide

N-(cyanomethyl)-N-propylcycloheptanecarboxamide (PubChem CID 62586503) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-(cyanomethyl)-N-propylcycloheptanecarboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-propylcycloheptanecarboxamide
PubChem CID62586503
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-(cyanomethyl)-N-propylcycloheptanecarboxamide
SMILESCCCN(CC#N)C(=O)C1CCCCCC1
InChIInChI=1S/C13H22N2O/c1-2-10-15(11-9-14)13(16)12-7-5-3-4-6-8-12/h12H,2-8,10-11H2,1H3
InChIKeyRHIRVXDMAFVQJZ-UHFFFAOYSA-N
XLogP2.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-N-propylcycloheptanecarboxamide 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

N-(cyanomethyl)-N-propylcyclooctanecarboxamide
CID 65018468
N-(cyanomethyl)-N-propylcyclohexanecarboxamide
CID 61226458
N-propyl-N-prop-2-ynylcycloheptanecarboxamide
CID 78917353
(1S)-N-(cyanomethyl)-N-propylcyclohex-3-ene-1-carboxamide
CID 125145424
N-(2-chloroethyl)-N-propylcyclohexanecarboxamide
CID 63393390
N-(cyanomethyl)-2,2-dimethyl-N-propylcyclohexane-1-carboxamide
CID 107178551
N-(cyanomethyl)-2-cyclopentyl-N-propylacetamide
CID 61381682
N-(2-hydroxyethyl)-N-propylcyclopentanecarboxamide
CID 60670732
2-[cyclopentanecarbonyl(propyl)amino]acetic acid
CID 61011527
N-(cyanomethyl)-N-methylcycloheptanecarboxamide
CID 62586502
N-butyl-N-propylcyclopentanecarboxamide
CID 91693798
N-(cyanomethyl)-3-cyclohexyl-N-propylpropanamide
CID 61224500

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-propylcycloheptanecarboxamide?
The IUPAC name of N-(cyanomethyl)-N-propylcycloheptanecarboxamide (CID 62586503) is N-(cyanomethyl)-N-propylcycloheptanecarboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-propylcycloheptanecarboxamide?
The canonical SMILES for N-(cyanomethyl)-N-propylcycloheptanecarboxamide is CCCN(CC#N)C(=O)C1CCCCCC1.
What is the InChIKey of N-(cyanomethyl)-N-propylcycloheptanecarboxamide?
The InChIKey is RHIRVXDMAFVQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-10-15(11-9-14)13(16)12-7-5-3-4-6-8-12/h12H,2-8,10-11H2,1H3.
What are the key properties of N-(cyanomethyl)-N-propylcycloheptanecarboxamide?
N-(cyanomethyl)-N-propylcycloheptanecarboxamide has a molecular weight of 222.33 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-propylcycloheptanecarboxamide is sourced from PubChem (CID 62586503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).