2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine

C17H28N4 — CID 22500555

IUPAC2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine
SMILESN/C(=N\Cc1ccccc1)NCCCCCN1CCCC1
InChIInChI=1S/C17H28N4/c18-17(20-15-16-9-3-1-4-10-16)19-11-5-2-6-12-21-13-7-8-14-21/h1,3-4,9-10H,2,5-8,11-15H2,(H3,18,19,20)
InChIKeyDVTOTTYUQKRAMP-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.36
Rot. Bonds8

About 2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine

2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine (PubChem CID 22500555) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine
PubChem CID22500555
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine
SMILESN/C(=N\Cc1ccccc1)NCCCCCN1CCCC1
InChIInChI=1S/C17H28N4/c18-17(20-15-16-9-3-1-4-10-16)19-11-5-2-6-12-21-13-7-8-14-21/h1,3-4,9-10H,2,5-8,11-15H2,(H3,18,19,20)
InChIKeyDVTOTTYUQKRAMP-UHFFFAOYSA-N
XLogP2.36
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
1-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034753
1-(3-pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
CID 22500411
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine
CID 111807968
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111060575
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111069355
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
CID 11825276

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine?
The IUPAC name of 2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine (CID 22500555) is 2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine.
What is the SMILES notation for 2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine?
The canonical SMILES for 2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine is N/C(=N\Cc1ccccc1)NCCCCCN1CCCC1.
What is the InChIKey of 2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine?
The InChIKey is DVTOTTYUQKRAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c18-17(20-15-16-9-3-1-4-10-16)19-11-5-2-6-12-21-13-7-8-14-21/h1,3-4,9-10H,2,5-8,11-15H2,(H3,18,19,20).
What are the key properties of 2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine?
2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine is sourced from PubChem (CID 22500555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).