1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine

C16H26N4 — CID 110954008

IUPAC1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCC(CN/C(=N\C)NCc2ccccc2)C1
InChIInChI=1S/C16H26N4/c1-3-20-10-9-15(13-20)12-19-16(17-2)18-11-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H2,17,18,19)
InChIKeyYPLDEGXDMWUOQB-UHFFFAOYSA-N
MW274.41 g/mol
LogP1.69
Rot. Bonds5

About 1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine

1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine (PubChem CID 110954008) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
PubChem CID110954008
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
SMILESCCN1CCC(CN/C(=N\C)NCc2ccccc2)C1
InChIInChI=1S/C16H26N4/c1-3-20-10-9-15(13-20)12-19-16(17-2)18-11-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H2,17,18,19)
InChIKeyYPLDEGXDMWUOQB-UHFFFAOYSA-N
XLogP1.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.69
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

1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198845
1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110954003
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875912
1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779132
1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110954016
1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111233624
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-[3-[benzyl(methyl)amino]butyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111719613
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847123
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-2,3-dimethylguanidine
CID 124628337
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854307

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine (CID 110954008) is 1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine is CCN1CCC(CN/C(=N\C)NCc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
The InChIKey is YPLDEGXDMWUOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-3-20-10-9-15(13-20)12-19-16(17-2)18-11-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine?
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine has a molecular weight of 274.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 110954008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).