(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide

C11H18N2 — CID 177140869

IUPAC(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide
SMILESCCC1=C(C)CC(N(C)C#N)CC1
InChIInChI=1S/C11H18N2/c1-4-10-5-6-11(7-9(10)2)13(3)8-12/h11H,4-7H2,1-3H3
InChIKeyKOTVTWPLMREXIP-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.68
Rot. Bonds2

About (4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide

(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide (PubChem CID 177140869) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide.

Molecular Properties

Compound Name(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide
PubChem CID177140869
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide
SMILESCCC1=C(C)CC(N(C)C#N)CC1
InChIInChI=1S/C11H18N2/c1-4-10-5-6-11(7-9(10)2)13(3)8-12/h11H,4-7H2,1-3H3
InChIKeyKOTVTWPLMREXIP-UHFFFAOYSA-N
XLogP2.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide 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 (4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide?
The IUPAC name of (4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide (CID 177140869) is (4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide.
What is the SMILES notation for (4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide?
The canonical SMILES for (4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide is CCC1=C(C)CC(N(C)C#N)CC1.
What is the InChIKey of (4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide?
The InChIKey is KOTVTWPLMREXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-10-5-6-11(7-9(10)2)13(3)8-12/h11H,4-7H2,1-3H3.
What are the key properties of (4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide?
(4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide has a molecular weight of 178.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-methylcyclohex-3-en-1-yl)-methylcyanamide is sourced from PubChem (CID 177140869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).