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

C18H30N4O4S — CID 111925035

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C18H30N4O4S/c1-19-18(20-7-5-9-27(4,23)24)21-14-6-8-22(13-14)15-10-16(25-2)12-17(11-15)26-3/h10-12,14H,5-9,13H2,1-4H3,(H2,19,20,21)
InChIKeyLKHVBPJPGYYZAI-UHFFFAOYSA-N
MW398.53 g/mol
LogP0.88
Rot. Bonds8

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

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111925035) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111925035
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCCCS(C)(=O)=O)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C18H30N4O4S/c1-19-18(20-7-5-9-27(4,23)24)21-14-6-8-22(13-14)15-10-16(25-2)12-17(11-15)26-3/h10-12,14H,5-9,13H2,1-4H3,(H2,19,20,21)
InChIKeyLKHVBPJPGYYZAI-UHFFFAOYSA-N
XLogP0.88
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111925034
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111925024
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111925097
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine
CID 111925375
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111924774
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111925665
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111925387
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111920690
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine (CID 111925035) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is C/N=C(\NCCCS(C)(=O)=O)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is LKHVBPJPGYYZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-19-18(20-7-5-9-27(4,23)24)21-14-6-8-22(13-14)15-10-16(25-2)12-17(11-15)26-3/h10-12,14H,5-9,13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 398.53 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111925035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).