1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C22H39IN6 — CID 111059152

IUPAC1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCCN1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H38N6.HI/c1-2-28-13-6-10-21(28)18-25-22(23)24-11-7-12-26-14-16-27(17-15-26)19-20-8-4-3-5-9-20;/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H3,23,24,25);1H
InChIKeyYPGMFZAHPWZXOL-UHFFFAOYSA-N
MW514.50 g/mol
LogP2.20
Rot. Bonds9

About 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111059152) has the molecular formula C22H39IN6 and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111059152
Molecular FormulaC22H39IN6
Molecular Weight514.50 g/mol
Exact Mass514.23
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCCN1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H38N6.HI/c1-2-28-13-6-10-21(28)18-25-22(23)24-11-7-12-26-14-16-27(17-15-26)19-20-8-4-3-5-9-20;/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H3,23,24,25);1H
InChIKeyYPGMFZAHPWZXOL-UHFFFAOYSA-N
XLogP2.20
TPSA60.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 52.20
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzylpiperidin-2-yl)methyl]-1-butylguanidine;hydroiodide
CID 111077998
2-[(1-benzylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111078017
1-[3-[benzyl(methyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111035045
2-[(1-benzylpiperidin-2-yl)methyl]-1-propylguanidine;hydroiodide
CID 111078002
2-[(1-ethylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111803463
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111057037
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111057554
1-[2-(3-chlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111031372
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111813552
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide
CID 111066778
1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111043928

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111059152) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCC1C/N=C(\N)NCCCN1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is YPGMFZAHPWZXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6.HI/c1-2-28-13-6-10-21(28)18-25-22(23)24-11-7-12-26-14-16-27(17-15-26)19-20-8-4-3-5-9-20;/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H3,23,24,25);1H.
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111059152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).