2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

C17H30N2O3S — CID 174410887

IUPAC2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCON=C(C1=C(O)CC(CC(C)SCC)CC1=O)C(N)CC
InChIInChI=1S/C17H30N2O3S/c1-5-13(18)17(19-22-6-2)16-14(20)9-12(10-15(16)21)8-11(4)23-7-3/h11-13,20H,5-10,18H2,1-4H3
InChIKeyPDTMSZQTKDWLJK-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.44
Rot. Bonds9

About 2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one

2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 174410887) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID174410887
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC Name2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCON=C(C1=C(O)CC(CC(C)SCC)CC1=O)C(N)CC
InChIInChI=1S/C17H30N2O3S/c1-5-13(18)17(19-22-6-2)16-14(20)9-12(10-15(16)21)8-11(4)23-7-3/h11-13,20H,5-10,18H2,1-4H3
InChIKeyPDTMSZQTKDWLJK-UHFFFAOYSA-N
XLogP3.44
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 174410887) is 2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is CCON=C(C1=C(O)CC(CC(C)SCC)CC1=O)C(N)CC.
What is the InChIKey of 2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is PDTMSZQTKDWLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-5-13(18)17(19-22-6-2)16-14(20)9-12(10-15(16)21)8-11(4)23-7-3/h11-13,20H,5-10,18H2,1-4H3.
What are the key properties of 2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 342.51 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-(1-aminopropyl)-N-ethoxycarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 174410887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).