N-butylcycloheptene-1-carboxamide

C12H21NO — CID 134920575

IUPACN-butylcycloheptene-1-carboxamide
SMILESCCCCNC(=O)C1=CCCCCC1
InChIInChI=1S/C12H21NO/c1-2-3-10-13-12(14)11-8-6-4-5-7-9-11/h8H,2-7,9-10H2,1H3,(H,13,14)
InChIKeyNZRCEHPGSMCDIP-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.79
Rot. Bonds4

About N-butylcycloheptene-1-carboxamide

N-butylcycloheptene-1-carboxamide (PubChem CID 134920575) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-butylcycloheptene-1-carboxamide.

Molecular Properties

Compound NameN-butylcycloheptene-1-carboxamide
PubChem CID134920575
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-butylcycloheptene-1-carboxamide
SMILESCCCCNC(=O)C1=CCCCCC1
InChIInChI=1S/C12H21NO/c1-2-3-10-13-12(14)11-8-6-4-5-7-9-11/h8H,2-7,9-10H2,1H3,(H,13,14)
InChIKeyNZRCEHPGSMCDIP-UHFFFAOYSA-N
XLogP2.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-butylcycloheptene-1-carboxamide 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 N-butylcycloheptene-1-carboxamide?
The IUPAC name of N-butylcycloheptene-1-carboxamide (CID 134920575) is N-butylcycloheptene-1-carboxamide.
What is the SMILES notation for N-butylcycloheptene-1-carboxamide?
The canonical SMILES for N-butylcycloheptene-1-carboxamide is CCCCNC(=O)C1=CCCCCC1.
What is the InChIKey of N-butylcycloheptene-1-carboxamide?
The InChIKey is NZRCEHPGSMCDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-3-10-13-12(14)11-8-6-4-5-7-9-11/h8H,2-7,9-10H2,1H3,(H,13,14).
What are the key properties of N-butylcycloheptene-1-carboxamide?
N-butylcycloheptene-1-carboxamide has a molecular weight of 195.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylcycloheptene-1-carboxamide is sourced from PubChem (CID 134920575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).