2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine

C22H31N5O — CID 111059105

IUPAC2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H31N5O/c1-28-21-11-6-5-10-20(21)25-22(23)24-12-7-13-26-14-16-27(17-15-26)18-19-8-3-2-4-9-19/h2-6,8-11H,7,12-18H2,1H3,(H3,23,24,25)
InChIKeyUANHCCWJQFJXCJ-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.63
Rot. Bonds8

About 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine

2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine (PubChem CID 111059105) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine
PubChem CID111059105
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H31N5O/c1-28-21-11-6-5-10-20(21)25-22(23)24-12-7-13-26-14-16-27(17-15-26)18-19-8-3-2-4-9-19/h2-6,8-11H,7,12-18H2,1H3,(H3,23,24,25)
InChIKeyUANHCCWJQFJXCJ-UHFFFAOYSA-N
XLogP2.63
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.63
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'}

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Related Compounds

2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066770
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine
CID 111082407
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-tert-butylguanidine
CID 111059123
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111087104
1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062287
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyphenyl)guanidine
CID 111061989
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111803748
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111059106
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine (CID 111059105) is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine is COc1ccccc1N/C(N)=N/CCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine?
The InChIKey is UANHCCWJQFJXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-28-21-11-6-5-10-20(21)25-22(23)24-12-7-13-26-14-16-27(17-15-26)18-19-8-3-2-4-9-19/h2-6,8-11H,7,12-18H2,1H3,(H3,23,24,25).
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine?
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine has a molecular weight of 381.52 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine is sourced from PubChem (CID 111059105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).