1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone

C19H29NO2S — CID 23469312

IUPAC1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone
SMILESCC1CCC(CCCNc2ccc(C(=O)CS(C)=O)cc2)CC1
InChIInChI=1S/C19H29NO2S/c1-15-5-7-16(8-6-15)4-3-13-20-18-11-9-17(10-12-18)19(21)14-23(2)22/h9-12,15-16,20H,3-8,13-14H2,1-2H3
InChIKeyIDZCOCZVNIFKOI-UHFFFAOYSA-N
MW335.51 g/mol
LogP4.27
Rot. Bonds8

About 1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone

1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone (PubChem CID 23469312) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is 1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone.

Molecular Properties

Compound Name1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone
PubChem CID23469312
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone
SMILESCC1CCC(CCCNc2ccc(C(=O)CS(C)=O)cc2)CC1
InChIInChI=1S/C19H29NO2S/c1-15-5-7-16(8-6-15)4-3-13-20-18-11-9-17(10-12-18)19(21)14-23(2)22/h9-12,15-16,20H,3-8,13-14H2,1-2H3
InChIKeyIDZCOCZVNIFKOI-UHFFFAOYSA-N
XLogP4.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone?
The IUPAC name of 1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone (CID 23469312) is 1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone.
What is the SMILES notation for 1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone?
The canonical SMILES for 1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone is CC1CCC(CCCNc2ccc(C(=O)CS(C)=O)cc2)CC1.
What is the InChIKey of 1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone?
The InChIKey is IDZCOCZVNIFKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-15-5-7-16(8-6-15)4-3-13-20-18-11-9-17(10-12-18)19(21)14-23(2)22/h9-12,15-16,20H,3-8,13-14H2,1-2H3.
What are the key properties of 1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone?
1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone has a molecular weight of 335.51 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methylcyclohexyl)propylamino]phenyl]-2-methylsulfinylethanone is sourced from PubChem (CID 23469312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).