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

C22H31ClIN5O — CID 111059158

IUPAC2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCN2CCN(Cc3ccccc3)CC2)cc1Cl.I
InChIInChI=1S/C22H30ClN5O.HI/c1-29-21-9-8-19(16-20(21)23)26-22(24)25-10-5-11-27-12-14-28(15-13-27)17-18-6-3-2-4-7-18;/h2-4,6-9,16H,5,10-15,17H2,1H3,(H3,24,25,26);1H
InChIKeyDEWVTZSSTTZYDW-UHFFFAOYSA-N
MW543.88 g/mol
LogP3.90
Rot. Bonds8

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

2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111059158) has the molecular formula C22H31ClIN5O and a molecular weight of 543.88 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111059158
Molecular FormulaC22H31ClIN5O
Molecular Weight543.88 g/mol
Exact Mass543.13
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCN2CCN(Cc3ccccc3)CC2)cc1Cl.I
InChIInChI=1S/C22H30ClN5O.HI/c1-29-21-9-8-19(16-20(21)23)26-22(24)25-10-5-11-27-12-14-28(15-13-27)17-18-6-3-2-4-7-18;/h2-4,6-9,16H,5,10-15,17H2,1H3,(H3,24,25,26);1H
InChIKeyDEWVTZSSTTZYDW-UHFFFAOYSA-N
XLogP3.90
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.88
LogP ≤ 53.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111066825
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091691
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine
CID 111059105
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066770
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111059106
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046562
1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053502
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111751974
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111062155

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (CID 111059158) is 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCN2CCN(Cc3ccccc3)CC2)cc1Cl.I.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is DEWVTZSSTTZYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O.HI/c1-29-21-9-8-19(16-20(21)23)26-22(24)25-10-5-11-27-12-14-28(15-13-27)17-18-6-3-2-4-7-18;/h2-4,6-9,16H,5,10-15,17H2,1H3,(H3,24,25,26);1H.
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 543.88 g/mol, XLogP of 3.90, 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-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111059158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).