1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide

C19H33ClIN5 — CID 111358067

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N/C)NCCc2cccc(Cl)c2)CC1.I
InChIInChI=1S/C19H32ClN5.HI/c1-4-24-10-12-25(13-11-24)16(2)15-23-19(21-3)22-9-8-17-6-5-7-18(20)14-17;/h5-7,14,16H,4,8-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyBABKSSQSZCANHL-UHFFFAOYSA-N
MW493.87 g/mol
LogP2.69
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111358067) has the molecular formula C19H33ClIN5 and a molecular weight of 493.87 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111358067
Molecular FormulaC19H33ClIN5
Molecular Weight493.87 g/mol
Exact Mass493.15
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N/C)NCCc2cccc(Cl)c2)CC1.I
InChIInChI=1S/C19H32ClN5.HI/c1-4-24-10-12-25(13-11-24)16(2)15-23-19(21-3)22-9-8-17-6-5-7-18(20)14-17;/h5-7,14,16H,4,8-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyBABKSSQSZCANHL-UHFFFAOYSA-N
XLogP2.69
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.87
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134096
1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111130710
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111173947
1-[2-(4-chlorophenoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111680844
1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111358442
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111358453
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111847282
4-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111186741
1-[(2,5-difluorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111902966
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411430
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934023

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide (CID 111358067) is 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide is CCN1CCN(C(C)CN/C(=N/C)NCCc2cccc(Cl)c2)CC1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is BABKSSQSZCANHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN5.HI/c1-4-24-10-12-25(13-11-24)16(2)15-23-19(21-3)22-9-8-17-6-5-7-18(20)14-17;/h5-7,14,16H,4,8-13,15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 493.87 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111358067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).