2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide

C20H36IN5 — CID 111066778

IUPAC2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCCN1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C20H35N5.HI/c1-2-3-11-22-20(21)23-12-7-8-13-24-14-16-25(17-15-24)18-19-9-5-4-6-10-19;/h4-6,9-10H,2-3,7-8,11-18H2,1H3,(H3,21,22,23);1H
InChIKeyVYHAKPOHBZSFEV-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.91
Rot. Bonds10

About 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide

2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide (PubChem CID 111066778) has the molecular formula C20H36IN5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide
PubChem CID111066778
Molecular FormulaC20H36IN5
Molecular Weight473.45 g/mol
Exact Mass473.20
IUPAC Name2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCCN1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C20H35N5.HI/c1-2-3-11-22-20(21)23-12-7-8-13-24-14-16-25(17-15-24)18-19-9-5-4-6-10-19;/h4-6,9-10H,2-3,7-8,11-18H2,1H3,(H3,21,22,23);1H
InChIKeyVYHAKPOHBZSFEV-UHFFFAOYSA-N
XLogP2.91
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide
CID 111029613
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine
CID 111029614
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine
CID 111059119
1-butyl-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809695
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine
CID 111059123
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152085
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066770
N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928231
1-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034753
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111059152

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide?
The IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide (CID 111066778) is 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide.
What is the SMILES notation for 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide?
The canonical SMILES for 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide is CCCCN/C(N)=N/CCCCN1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide?
The InChIKey is VYHAKPOHBZSFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.HI/c1-2-3-11-22-20(21)23-12-7-8-13-24-14-16-25(17-15-24)18-19-9-5-4-6-10-19;/h4-6,9-10H,2-3,7-8,11-18H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide?
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide has a molecular weight of 473.45 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide is sourced from PubChem (CID 111066778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).