1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine

C23H32N4O2S — CID 109387253

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(SC)cc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H32N4O2S/c1-24-23(25-16-17-5-7-22(30-4)8-6-17)26-18-9-11-27(12-10-18)19-13-20(28-2)15-21(14-19)29-3/h5-8,13-15,18H,9-12,16H2,1-4H3,(H2,24,25,26)
InChIKeySOBVFOVUNLFBGS-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.76
Rot. Bonds7

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 109387253) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID109387253
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(SC)cc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C23H32N4O2S/c1-24-23(25-16-17-5-7-22(30-4)8-6-17)26-18-9-11-27(12-10-18)19-13-20(28-2)15-21(14-19)29-3/h5-8,13-15,18H,9-12,16H2,1-4H3,(H2,24,25,26)
InChIKeySOBVFOVUNLFBGS-UHFFFAOYSA-N
XLogP3.76
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111924951
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388667
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388636
1-[(3-cyanophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109387666
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111925074
methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111925528
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111925402
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109387548
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 109388639

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine (CID 109387253) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine is C/N=C(\NCc1ccc(SC)cc1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is SOBVFOVUNLFBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-24-23(25-16-17-5-7-22(30-4)8-6-17)26-18-9-11-27(12-10-18)19-13-20(28-2)15-21(14-19)29-3/h5-8,13-15,18H,9-12,16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 428.60 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 109387253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).