1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

C17H28N4 — CID 110954630

IUPAC1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccccc1)NCC(C)CN1CCCC1
InChIInChI=1S/C17H28N4/c1-15(14-21-10-6-7-11-21)12-19-17(18-2)20-13-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyOWVJJNQTWMCBHB-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.08
Rot. Bonds6

About 1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine

1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 110954630) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID110954630
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccccc1)NCC(C)CN1CCCC1
InChIInChI=1S/C17H28N4/c1-15(14-21-10-6-7-11-21)12-19-17(18-2)20-13-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H2,18,19,20)
InChIKeyOWVJJNQTWMCBHB-UHFFFAOYSA-N
XLogP2.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111134003
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111900325
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111876785
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111250538
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111265892
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111583751
2-methyl-1-(2-phenylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111343113
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375481
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111854285
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326758
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111881018
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111877337

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine (CID 110954630) is 1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is C/N=C(/NCc1ccccc1)NCC(C)CN1CCCC1.
What is the InChIKey of 1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is OWVJJNQTWMCBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-15(14-21-10-6-7-11-21)12-19-17(18-2)20-13-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine?
1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 110954630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).