1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C19H32N4OS — CID 111627440

IUPAC1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C19H32N4OS/c1-20-19(21-10-4-5-12-25-3)22-14-16-9-11-23(15-16)17-7-6-8-18(13-17)24-2/h6-8,13,16H,4-5,9-12,14-15H2,1-3H3,(H2,20,21,22)
InChIKeyZQMGUIXRWHUCGK-UHFFFAOYSA-N
MW364.56 g/mol
LogP2.83
Rot. Bonds9

About 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627440) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111627440
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC Name1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C19H32N4OS/c1-20-19(21-10-4-5-12-25-3)22-14-16-9-11-23(15-16)17-7-6-8-18(13-17)24-2/h6-8,13,16H,4-5,9-12,14-15H2,1-3H3,(H2,20,21,22)
InChIKeyZQMGUIXRWHUCGK-UHFFFAOYSA-N
XLogP2.83
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(2-methoxyethoxy)propyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111404379
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400685
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111169678
1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111410067
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005533
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178720
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001543
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111092744
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900382
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202019
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111262028

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111627440) is 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCC1CCN(c2cccc(OC)c2)C1.
What is the InChIKey of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is ZQMGUIXRWHUCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS/c1-20-19(21-10-4-5-12-25-3)22-14-16-9-11-23(15-16)17-7-6-8-18(13-17)24-2/h6-8,13,16H,4-5,9-12,14-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 364.56 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).