1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide

C20H35ClIN5 — CID 111294744

IUPAC1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)N(C)Cc2ccccc2Cl)CC1.I
InChIInChI=1S/C20H34ClN5.HI/c1-4-25-13-15-26(16-14-25)12-8-7-11-23-20(22-2)24(3)17-18-9-5-6-10-19(18)21;/h5-6,9-10H,4,7-8,11-17H2,1-3H3,(H,22,23);1H
InChIKeyUHVKGICUQHBJEA-UHFFFAOYSA-N
MW507.89 g/mol
LogP3.38
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111294744) has the molecular formula C20H35ClIN5 and a molecular weight of 507.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111294744
Molecular FormulaC20H35ClIN5
Molecular Weight507.89 g/mol
Exact Mass507.16
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)N(C)Cc2ccccc2Cl)CC1.I
InChIInChI=1S/C20H34ClN5.HI/c1-4-25-13-15-26(16-14-25)12-8-7-11-23-20(22-2)24(3)17-18-9-5-6-10-19(18)21;/h5-6,9-10H,4,7-8,11-17H2,1-3H3,(H,22,23);1H
InChIKeyUHVKGICUQHBJEA-UHFFFAOYSA-N
XLogP3.38
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.89
LogP ≤ 53.38
H-Bond Donors ≤ 51
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'}

Analyze 1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 110950714
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide
CID 111294760
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273744
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111282928
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294910
1-[(4-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 111275109
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111275734
1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111282646
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111882832
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111294336
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111294953
N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111294512

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide (CID 111294744) is 1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide is CCN1CCN(CCCCN/C(=N/C)N(C)Cc2ccccc2Cl)CC1.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is UHVKGICUQHBJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5.HI/c1-4-25-13-15-26(16-14-25)12-8-7-11-23-20(22-2)24(3)17-18-9-5-6-10-19(18)21;/h5-6,9-10H,4,7-8,11-17H2,1-3H3,(H,22,23);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 507.89 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111294744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).