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

C23H30N2O2S — CID 69165476

IUPAC1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
SMILESCNC1CCC(Cc2cc(-c3ccccc3SC)ccc2OC)(C(N)=O)CC1
InChIInChI=1S/C23H30N2O2S/c1-25-18-10-12-23(13-11-18,22(24)26)15-17-14-16(8-9-20(17)27-2)19-6-4-5-7-21(19)28-3/h4-9,14,18,25H,10-13,15H2,1-3H3,(H2,24,26)
InChIKeyMKTZZSSOZGARLB-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.26
Rot. Bonds7

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

1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide (PubChem CID 69165476) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
PubChem CID69165476
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
SMILESCNC1CCC(Cc2cc(-c3ccccc3SC)ccc2OC)(C(N)=O)CC1
InChIInChI=1S/C23H30N2O2S/c1-25-18-10-12-23(13-11-18,22(24)26)15-17-14-16(8-9-20(17)27-2)19-6-4-5-7-21(19)28-3/h4-9,14,18,25H,10-13,15H2,1-3H3,(H2,24,26)
InChIKeyMKTZZSSOZGARLB-UHFFFAOYSA-N
XLogP4.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide (CID 69165476) is 1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide is CNC1CCC(Cc2cc(-c3ccccc3SC)ccc2OC)(C(N)=O)CC1.
What is the InChIKey of 1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
The InChIKey is MKTZZSSOZGARLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-25-18-10-12-23(13-11-18,22(24)26)15-17-14-16(8-9-20(17)27-2)19-6-4-5-7-21(19)28-3/h4-9,14,18,25H,10-13,15H2,1-3H3,(H2,24,26).
What are the key properties of 1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide?
1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide has a molecular weight of 398.57 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-5-(2-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 69165476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).