2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C18H30N2O2 — CID 135406258

IUPAC2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCCNC2CCCCC2)=C(O)C1
InChIInChI=1S/C18H30N2O2/c1-18(2)11-16(21)15(17(22)12-18)13-19-9-6-10-20-14-7-4-3-5-8-14/h13-14,20-21H,3-12H2,1-2H3/b19-13+
InChIKeyRWOYRDCZZIBFAB-CPNJWEJPSA-N
MW306.45 g/mol
LogP3.57
Rot. Bonds6

About 2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135406258) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135406258
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCCNC2CCCCC2)=C(O)C1
InChIInChI=1S/C18H30N2O2/c1-18(2)11-16(21)15(17(22)12-18)13-19-9-6-10-20-14-7-4-3-5-8-14/h13-14,20-21H,3-12H2,1-2H3/b19-13+
InChIKeyRWOYRDCZZIBFAB-CPNJWEJPSA-N
XLogP3.57
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135406258) is 2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CCCNC2CCCCC2)=C(O)C1.
What is the InChIKey of 2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is RWOYRDCZZIBFAB-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-18(2)11-16(21)15(17(22)12-18)13-19-9-6-10-20-14-7-4-3-5-8-14/h13-14,20-21H,3-12H2,1-2H3/b19-13+.
What are the key properties of 2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 306.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylamino)propyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135406258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).