3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride

C17H27ClN2OS — CID 120611790

IUPAC3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride
SMILESCCSC1CCCC(NC(=O)CCc2ccccc2N)C1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-2-21-15-8-5-7-14(12-15)19-17(20)11-10-13-6-3-4-9-16(13)18;/h3-4,6,9,14-15H,2,5,7-8,10-12,18H2,1H3,(H,19,20);1H
InChIKeyVGMBGHOMNFDURQ-UHFFFAOYSA-N
MW342.94 g/mol
LogP3.80
Rot. Bonds6

About 3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride

3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride (PubChem CID 120611790) has the molecular formula C17H27ClN2OS and a molecular weight of 342.94 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride
PubChem CID120611790
Molecular FormulaC17H27ClN2OS
Molecular Weight342.94 g/mol
Exact Mass342.15
IUPAC Name3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride
SMILESCCSC1CCCC(NC(=O)CCc2ccccc2N)C1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-2-21-15-8-5-7-14(12-15)19-17(20)11-10-13-6-3-4-9-16(13)18;/h3-4,6,9,14-15H,2,5,7-8,10-12,18H2,1H3,(H,19,20);1H
InChIKeyVGMBGHOMNFDURQ-UHFFFAOYSA-N
XLogP3.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.94
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride (CID 120611790) is 3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride is CCSC1CCCC(NC(=O)CCc2ccccc2N)C1.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride?
The InChIKey is VGMBGHOMNFDURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS.ClH/c1-2-21-15-8-5-7-14(12-15)19-17(20)11-10-13-6-3-4-9-16(13)18;/h3-4,6,9,14-15H,2,5,7-8,10-12,18H2,1H3,(H,19,20);1H.
What are the key properties of 3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride?
3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride has a molecular weight of 342.94 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride is sourced from PubChem (CID 120611790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).