1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

C20H35ClIN5O — CID 111763348

IUPAC1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCCN1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C20H34ClN5O.HI/c1-3-27-16-6-10-24-20(22-2)23-9-5-11-25-12-14-26(15-13-25)19-8-4-7-18(21)17-19;/h4,7-8,17H,3,5-6,9-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyVGWOLBBAQCMOMH-UHFFFAOYSA-N
MW523.89 g/mol
LogP3.06
Rot. Bonds10

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

1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 111763348) has the molecular formula C20H35ClIN5O and a molecular weight of 523.89 g/mol. Its IUPAC name is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID111763348
Molecular FormulaC20H35ClIN5O
Molecular Weight523.89 g/mol
Exact Mass523.16
IUPAC Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCCN1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C20H34ClN5O.HI/c1-3-27-16-6-10-24-20(22-2)23-9-5-11-25-12-14-26(15-13-25)19-8-4-7-18(21)17-19;/h4,7-8,17H,3,5-6,9-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyVGWOLBBAQCMOMH-UHFFFAOYSA-N
XLogP3.06
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.89
LogP ≤ 53.06
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

1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111944316
1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111945344
1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111895104
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760353
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111221812
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111406641
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 111390671
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944848
1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111223353
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409472
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645729

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (CID 111763348) is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NCCCN1CCN(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is VGWOLBBAQCMOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5O.HI/c1-3-27-16-6-10-24-20(22-2)23-9-5-11-25-12-14-26(15-13-25)19-8-4-7-18(21)17-19;/h4,7-8,17H,3,5-6,9-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 523.89 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111763348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).