N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride

C23H31ClN2O2S — CID 69165871

IUPACN-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
SMILESCNC1CCC(C(=O)NCc2cc(-c3cccc(SC)c3)ccc2OC)CC1.Cl
InChIInChI=1S/C23H30N2O2S.ClH/c1-24-20-10-7-16(8-11-20)23(26)25-15-19-13-18(9-12-22(19)27-2)17-5-4-6-21(14-17)28-3;/h4-6,9,12-14,16,20,24H,7-8,10-11,15H2,1-3H3,(H,25,26);1H
InChIKeyIEDQGIOFQKHMRI-UHFFFAOYSA-N
MW435.03 g/mol
LogP4.90
Rot. Bonds7

About N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride

N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride (PubChem CID 69165871) has the molecular formula C23H31ClN2O2S and a molecular weight of 435.03 g/mol. Its IUPAC name is N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
PubChem CID69165871
Molecular FormulaC23H31ClN2O2S
Molecular Weight435.03 g/mol
Exact Mass434.18
IUPAC NameN-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
SMILESCNC1CCC(C(=O)NCc2cc(-c3cccc(SC)c3)ccc2OC)CC1.Cl
InChIInChI=1S/C23H30N2O2S.ClH/c1-24-20-10-7-16(8-11-20)23(26)25-15-19-13-18(9-12-22(19)27-2)17-5-4-6-21(14-17)28-3;/h4-6,9,12-14,16,20,24H,7-8,10-11,15H2,1-3H3,(H,25,26);1H
InChIKeyIEDQGIOFQKHMRI-UHFFFAOYSA-N
XLogP4.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.03
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(3-acetylphenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
CID 69166880
N-[[5-(2,6-dimethyl-4-pyridinyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165420
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166607
1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride
CID 69166885
N-[[2-fluoro-5-[4-(methylamino)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;dihydrochloride
CID 69186915
N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69165743
N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166384
N-[[2-ethoxy-5-[4-(2,2,2-trifluoroacetyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87719518
[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]methanol;hydrochloride
CID 69166582
1-N-[(2-methoxyphenyl)methyl]-4-N-phenylcyclohexane-1,4-dicarboxamide
CID 109148544
1-acetyl-N-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 110793478
N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87719285

Frequently Asked Questions

What is the IUPAC name of N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride (CID 69165871) is N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride is CNC1CCC(C(=O)NCc2cc(-c3cccc(SC)c3)ccc2OC)CC1.Cl.
What is the InChIKey of N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is IEDQGIOFQKHMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S.ClH/c1-24-20-10-7-16(8-11-20)23(26)25-15-19-13-18(9-12-22(19)27-2)17-5-4-6-21(14-17)28-3;/h4-6,9,12-14,16,20,24H,7-8,10-11,15H2,1-3H3,(H,25,26);1H.
What are the key properties of N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride?
N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 435.03 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 69165871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).