N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide

C13H22N2O2 — CID 42920140

IUPACN-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)C1CC=CCC1
InChIInChI=1S/C13H22N2O2/c1-10(2)12(16)14-8-9-15-13(17)11-6-4-3-5-7-11/h3-4,10-11H,5-9H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyBIDDYMDTWHEEKF-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.23
Rot. Bonds5

About N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide

N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 42920140) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID42920140
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC NameN-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)C1CC=CCC1
InChIInChI=1S/C13H22N2O2/c1-10(2)12(16)14-8-9-15-13(17)11-6-4-3-5-7-11/h3-4,10-11H,5-9H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyBIDDYMDTWHEEKF-UHFFFAOYSA-N
XLogP1.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide (CID 42920140) is N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide is CC(C)C(=O)NCCNC(=O)C1CC=CCC1.
What is the InChIKey of N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is BIDDYMDTWHEEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(2)12(16)14-8-9-15-13(17)11-6-4-3-5-7-11/h3-4,10-11H,5-9H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide?
N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 238.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 42920140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).