2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

C17H29NO3S — CID 173372278

IUPAC2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCCC(=NOCC)C1=C(O)CC(C(CC)SCC)CC1=O
InChIInChI=1S/C17H29NO3S/c1-5-9-13(18-21-7-3)17-14(19)10-12(11-15(17)20)16(6-2)22-8-4/h12,16,19H,5-11H2,1-4H3
InChIKeyZLJQIAIFAMBECF-UHFFFAOYSA-N
MW327.49 g/mol
LogP4.50
Rot. Bonds9

About 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 173372278) has the molecular formula C17H29NO3S and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID173372278
Molecular FormulaC17H29NO3S
Molecular Weight327.49 g/mol
Exact Mass327.19
IUPAC Name2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCCC(=NOCC)C1=C(O)CC(C(CC)SCC)CC1=O
InChIInChI=1S/C17H29NO3S/c1-5-9-13(18-21-7-3)17-14(19)10-12(11-15(17)20)16(6-2)22-8-4/h12,16,19H,5-11H2,1-4H3
InChIKeyZLJQIAIFAMBECF-UHFFFAOYSA-N
XLogP4.50
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one 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 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 173372278) is 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is CCCC(=NOCC)C1=C(O)CC(C(CC)SCC)CC1=O.
What is the InChIKey of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is ZLJQIAIFAMBECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S/c1-5-9-13(18-21-7-3)17-14(19)10-12(11-15(17)20)16(6-2)22-8-4/h12,16,19H,5-11H2,1-4H3.
What are the key properties of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 327.49 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 173372278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).