1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C21H36N4O2 — CID 111400685

IUPAC1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C21H36N4O2/c1-17(2)16-27-12-6-10-23-21(22-3)24-14-18-9-11-25(15-18)19-7-5-8-20(13-19)26-4/h5,7-8,13,17-18H,6,9-12,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyVSXXEXSJICUIIS-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.75
Rot. Bonds10

About 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111400685) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111400685
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C21H36N4O2/c1-17(2)16-27-12-6-10-23-21(22-3)24-14-18-9-11-25(15-18)19-7-5-8-20(13-19)26-4/h5,7-8,13,17-18H,6,9-12,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyVSXXEXSJICUIIS-UHFFFAOYSA-N
XLogP2.75
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.75
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-(2-methylpropyl)guanidine
CID 111178720
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-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402389
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-(4-methylsulfanylbutyl)guanidine
CID 111627440
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402326
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111169678
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111092744
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111410763
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111400685) is 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCC1CCN(c2cccc(OC)c2)C1.
What is the InChIKey of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is VSXXEXSJICUIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-17(2)16-27-12-6-10-23-21(22-3)24-14-18-9-11-25(15-18)19-7-5-8-20(13-19)26-4/h5,7-8,13,17-18H,6,9-12,14-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.75, 10 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-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111400685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).