2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide

C22H32IN5 — CID 111059106

IUPAC2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCCN2CCN(Cc3ccccc3)CC2)c1.I
InChIInChI=1S/C22H31N5.HI/c1-19-7-5-10-21(17-19)25-22(23)24-11-6-12-26-13-15-27(16-14-26)18-20-8-3-2-4-9-20;/h2-5,7-10,17H,6,11-16,18H2,1H3,(H3,23,24,25);1H
InChIKeyKSBMUAVRUYJDFN-UHFFFAOYSA-N
MW493.44 g/mol
LogP3.55
Rot. Bonds7

About 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide

2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111059106) has the molecular formula C22H32IN5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111059106
Molecular FormulaC22H32IN5
Molecular Weight493.44 g/mol
Exact Mass493.17
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCCN2CCN(Cc3ccccc3)CC2)c1.I
InChIInChI=1S/C22H31N5.HI/c1-19-7-5-10-21(17-19)25-22(23)24-11-6-12-26-13-15-27(16-14-26)18-20-8-3-2-4-9-20;/h2-5,7-10,17H,6,11-16,18H2,1H3,(H3,23,24,25);1H
InChIKeyKSBMUAVRUYJDFN-UHFFFAOYSA-N
XLogP3.55
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.55
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-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059830
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111059158
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-tert-butylguanidine
CID 111059123
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111066825
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111066829
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine
CID 111059105
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066770

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111059106) is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CCCN2CCN(Cc3ccccc3)CC2)c1.I.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is KSBMUAVRUYJDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5.HI/c1-19-7-5-10-21(17-19)25-22(23)24-11-6-12-26-13-15-27(16-14-26)18-20-8-3-2-4-9-20;/h2-5,7-10,17H,6,11-16,18H2,1H3,(H3,23,24,25);1H.
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 493.44 g/mol, XLogP of 3.55, 7 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-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111059106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).