N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide

C15H26N2O — CID 126827314

IUPACN-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide
SMILESC=CC(=O)N(CCN1CCCCCC1)C1CCC1
InChIInChI=1S/C15H26N2O/c1-2-15(18)17(14-8-7-9-14)13-12-16-10-5-3-4-6-11-16/h2,14H,1,3-13H2
InChIKeyPQLTVVQKXHEOIT-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.43
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide

N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide (PubChem CID 126827314) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide
PubChem CID126827314
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC NameN-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide
SMILESC=CC(=O)N(CCN1CCCCCC1)C1CCC1
InChIInChI=1S/C15H26N2O/c1-2-15(18)17(14-8-7-9-14)13-12-16-10-5-3-4-6-11-16/h2,14H,1,3-13H2
InChIKeyPQLTVVQKXHEOIT-UHFFFAOYSA-N
XLogP2.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide (CID 126827314) is N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide is C=CC(=O)N(CCN1CCCCCC1)C1CCC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide?
The InChIKey is PQLTVVQKXHEOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-2-15(18)17(14-8-7-9-14)13-12-16-10-5-3-4-6-11-16/h2,14H,1,3-13H2.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide?
N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide has a molecular weight of 250.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-N-cyclobutylprop-2-enamide is sourced from PubChem (CID 126827314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).