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

C18H31N5 — CID 111029614

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine
SMILESCCCC/N=C(\N)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H31N5/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)
InChIKeyQYEMKWYPFBQUJN-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.51
Rot. Bonds8

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

1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine (PubChem CID 111029614) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine
PubChem CID111029614
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine
SMILESCCCC/N=C(\N)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H31N5/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)
InChIKeyQYEMKWYPFBQUJN-UHFFFAOYSA-N
XLogP1.51
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.51
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'}

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide
CID 111029613
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
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
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-propylguanidine
CID 111751952
2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111056663
1-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034753
1-(2-phenylethyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059039
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide
CID 51127623
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine (CID 111029614) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine is CCCC/N=C(\N)NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine?
The InChIKey is QYEMKWYPFBQUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5/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).
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine has a molecular weight of 317.48 g/mol, XLogP of 1.51, 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 is sourced from PubChem (CID 111029614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).