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

C22H30N4O2S — CID 111924951

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(SC)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H30N4O2S/c1-23-22(24-14-16-5-7-21(29-4)8-6-16)25-17-9-10-26(15-17)18-11-19(27-2)13-20(12-18)28-3/h5-8,11-13,17H,9-10,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyNSVNLSTYGPAMMR-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.37
Rot. Bonds7

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

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 111924951) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID111924951
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(SC)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H30N4O2S/c1-23-22(24-14-16-5-7-21(29-4)8-6-16)25-17-9-10-26(15-17)18-11-19(27-2)13-20(12-18)28-3/h5-8,11-13,17H,9-10,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyNSVNLSTYGPAMMR-UHFFFAOYSA-N
XLogP3.37
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.37
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)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 109387253
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
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-[(6-chloro-3-pyridinyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111925510
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111925547
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111924739
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111925418
3-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111925108
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388667

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine (CID 111924951) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine is C/N=C(\NCc1ccc(SC)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is NSVNLSTYGPAMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-23-22(24-14-16-5-7-21(29-4)8-6-16)25-17-9-10-26(15-17)18-11-19(27-2)13-20(12-18)28-3/h5-8,11-13,17H,9-10,14-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 414.58 g/mol, XLogP of 3.37, 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)pyrrolidin-3-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 111924951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).