2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide

C20H35ClIN5 — CID 111177213

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C20H34ClN5.HI/c1-4-22-20(24-15-18-7-6-8-19(21)13-18)23-14-17(3)16-26-11-9-25(5-2)10-12-26;/h6-8,13,17H,4-5,9-12,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyBYYNVOJTLQIKHP-UHFFFAOYSA-N
MW507.89 g/mol
LogP3.29
Rot. Bonds8

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111177213) has the molecular formula C20H35ClIN5 and a molecular weight of 507.89 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111177213
Molecular FormulaC20H35ClIN5
Molecular Weight507.89 g/mol
Exact Mass507.16
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C20H34ClN5.HI/c1-4-22-20(24-15-18-7-6-8-19(21)13-18)23-14-17(3)16-26-11-9-25(5-2)10-12-26;/h6-8,13,17H,4-5,9-12,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyBYYNVOJTLQIKHP-UHFFFAOYSA-N
XLogP3.29
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.89
LogP ≤ 53.29
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-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876652
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111835525
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245042
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111131239
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111175681
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111250808
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266450
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111360411
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640221
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892965

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide (CID 111177213) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCC(C)CN1CCN(CC)CC1.I.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is BYYNVOJTLQIKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5.HI/c1-4-22-20(24-15-18-7-6-8-19(21)13-18)23-14-17(3)16-26-11-9-25(5-2)10-12-26;/h6-8,13,17H,4-5,9-12,14-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 507.89 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111177213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).