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

C18H32IN5 — CID 111029613

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCN1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C18H31N5.HI/c1-2-3-9-20-18(19)21-10-11-22-12-14-23(15-13-22)16-17-7-5-4-6-8-17;/h4-8H,2-3,9-16H2,1H3,(H3,19,20,21);1H
InChIKeyIYTALRQTEUSEJA-UHFFFAOYSA-N
MW445.39 g/mol
LogP2.13
Rot. Bonds8

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

1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide (PubChem CID 111029613) has the molecular formula C18H32IN5 and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide
PubChem CID111029613
Molecular FormulaC18H32IN5
Molecular Weight445.39 g/mol
Exact Mass445.17
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCN1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C18H31N5.HI/c1-2-3-9-20-18(19)21-10-11-22-12-14-23(15-13-22)16-17-7-5-4-6-8-17;/h4-8H,2-3,9-16H2,1H3,(H3,19,20,21);1H
InChIKeyIYTALRQTEUSEJA-UHFFFAOYSA-N
XLogP2.13
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.13
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
CID 111029614
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide
CID 111066778
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine
CID 111059119
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152085
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine
CID 111059123
1-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034753
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-propylguanidine
CID 111751952
2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111056663
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111059106
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111059152
1-(2-phenylethyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059039
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide (CID 111029613) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide is CCCC/N=C(\N)NCCN1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide?
The InChIKey is IYTALRQTEUSEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5.HI/c1-2-3-9-20-18(19)21-10-11-22-12-14-23(15-13-22)16-17-7-5-4-6-8-17;/h4-8H,2-3,9-16H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide is sourced from PubChem (CID 111029613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).