3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide

C16H24N2OS — CID 156608399

IUPAC3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCSc1cccc(CN(C)C(=O)C2CCCC(N)C2)c1
InChIInChI=1S/C16H24N2OS/c1-18(11-12-5-3-8-15(9-12)20-2)16(19)13-6-4-7-14(17)10-13/h3,5,8-9,13-14H,4,6-7,10-11,17H2,1-2H3
InChIKeySMCFIORISQVTGZ-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.88
Rot. Bonds4

About 3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide

3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 156608399) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide
PubChem CID156608399
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCSc1cccc(CN(C)C(=O)C2CCCC(N)C2)c1
InChIInChI=1S/C16H24N2OS/c1-18(11-12-5-3-8-15(9-12)20-2)16(19)13-6-4-7-14(17)10-13/h3,5,8-9,13-14H,4,6-7,10-11,17H2,1-2H3
InChIKeySMCFIORISQVTGZ-UHFFFAOYSA-N
XLogP2.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 156609275
1-(2-amino-2-oxoethyl)-N-methyl-N-[(3-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 131890414
(2S,4S)-4-amino-N,1-dimethyl-N-[(3-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
CID 77098306
3-amino-N-[(3,5-dichlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 63045904
3-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119689736
3-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119704996
3-amino-N-methyl-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119681964
3-amino-N-methyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 115161620
1-cyclopropyl-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 70775095
3-amino-N-[(4-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119681006
cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686979
trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686974

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide (CID 156608399) is 3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide is CSc1cccc(CN(C)C(=O)C2CCCC(N)C2)c1.
What is the InChIKey of 3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is SMCFIORISQVTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-18(11-12-5-3-8-15(9-12)20-2)16(19)13-6-4-7-14(17)10-13/h3,5,8-9,13-14H,4,6-7,10-11,17H2,1-2H3.
What are the key properties of 3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide?
3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 292.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 156608399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).