N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride

C19H31ClN2O4S — CID 119592068

IUPACN-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NC(CN)C2CCCCC2)cc1.Cl
InChIInChI=1S/C19H30N2O4S.ClH/c1-26(23,24)17-11-9-16(10-12-17)25-13-5-8-19(22)21-18(14-20)15-6-3-2-4-7-15;/h9-12,15,18H,2-8,13-14,20H2,1H3,(H,21,22);1H
InChIKeyIBHBWHXJNBEMNM-UHFFFAOYSA-N
MW418.99 g/mol
LogP2.69
Rot. Bonds9

About N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride

N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride (PubChem CID 119592068) has the molecular formula C19H31ClN2O4S and a molecular weight of 418.99 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride
PubChem CID119592068
Molecular FormulaC19H31ClN2O4S
Molecular Weight418.99 g/mol
Exact Mass418.17
IUPAC NameN-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NC(CN)C2CCCCC2)cc1.Cl
InChIInChI=1S/C19H30N2O4S.ClH/c1-26(23,24)17-11-9-16(10-12-17)25-13-5-8-19(22)21-18(14-20)15-6-3-2-4-7-15;/h9-12,15,18H,2-8,13-14,20H2,1H3,(H,21,22);1H
InChIKeyIBHBWHXJNBEMNM-UHFFFAOYSA-N
XLogP2.69
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2-amino-1-cyclohexylethyl)amino]-3-oxopropoxy]benzamide;hydrochloride
CID 119590176
N-(2-amino-1-cyclopropylethyl)-4-(3,4-dimethylphenoxy)butanamide
CID 119617914
N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 94813249
N-(2-amino-1-cyclohexylethyl)-4-(3-methoxypropoxy)benzamide;hydrochloride
CID 119590589
N-(2-amino-1-cyclopropylethyl)-3-(4-fluorophenoxy)propanamide;hydrochloride
CID 119614077
N-(2-amino-1-cyclohexylethyl)-2-(4-ethoxyphenoxy)acetamide
CID 119590687
N-(2-amino-1-cyclohexylethyl)pentanamide;hydrochloride
CID 119589343
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
N-(2-amino-1-cyclohexylethyl)-3-[4-(methylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119591484
N-(2-amino-1-cyclohexylethyl)-4-(methylamino)butanamide
CID 122080634
N-(4-aminocyclohexyl)-5-(4-methylsulfonylphenoxy)pentanamide;hydrochloride
CID 119475958
N-(2-amino-1-cyclopropylethyl)-4-methylsulfonylbenzamide;hydrochloride
CID 119617428

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride (CID 119592068) is N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride is CS(=O)(=O)c1ccc(OCCCC(=O)NC(CN)C2CCCCC2)cc1.Cl.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride?
The InChIKey is IBHBWHXJNBEMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S.ClH/c1-26(23,24)17-11-9-16(10-12-17)25-13-5-8-19(22)21-18(14-20)15-6-3-2-4-7-15;/h9-12,15,18H,2-8,13-14,20H2,1H3,(H,21,22);1H.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride?
N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride has a molecular weight of 418.99 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride is sourced from PubChem (CID 119592068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).