2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine

C19H33N5 — CID 111059123

IUPAC2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/CCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H33N5/c1-19(2,3)22-18(20)21-10-7-11-23-12-14-24(15-13-23)16-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H3,20,21,22)
InChIKeyVWTJVZPMFAKXRN-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.90
Rot. Bonds6

About 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine

2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine (PubChem CID 111059123) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine
PubChem CID111059123
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/CCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H33N5/c1-19(2,3)22-18(20)21-10-7-11-23-12-14-24(15-13-23)16-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H3,20,21,22)
InChIKeyVWTJVZPMFAKXRN-UHFFFAOYSA-N
XLogP1.90
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.90
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

2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine
CID 111059119
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine
CID 111059105
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111059106
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine
CID 111029614
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide
CID 111066778
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-butylguanidine;hydroiodide
CID 111029613
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066770
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111059158
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111066825
2-[3-(4-benzylpiperazin-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111059138
5-(4-benzylpiperazin-1-yl)-2-methylpentan-2-ol
CID 139898949

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine (CID 111059123) is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine is CC(C)(C)N/C(N)=N/CCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine?
The InChIKey is VWTJVZPMFAKXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5/c1-19(2,3)22-18(20)21-10-7-11-23-12-14-24(15-13-23)16-17-8-5-4-6-9-17/h4-6,8-9H,7,10-16H2,1-3H3,(H3,20,21,22).
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine?
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine has a molecular weight of 331.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine is sourced from PubChem (CID 111059123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).