2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

C20H33Cl2N5O — CID 109492802

IUPAC2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCCN1CCN(C)CC1
InChIInChI=1S/C20H33Cl2N5O/c1-3-23-20(24-6-4-5-7-27-10-8-26(2)9-11-27)25-15-19(28)16-12-17(21)14-18(22)13-16/h12-14,19,28H,3-11,15H2,1-2H3,(H2,23,24,25)
InChIKeyJHFBBYKJLDHHEY-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.61
Rot. Bonds9

About 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 109492802) has the molecular formula C20H33Cl2N5O and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID109492802
Molecular FormulaC20H33Cl2N5O
Molecular Weight430.42 g/mol
Exact Mass429.21
IUPAC Name2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCCN1CCN(C)CC1
InChIInChI=1S/C20H33Cl2N5O/c1-3-23-20(24-6-4-5-7-27-10-8-26(2)9-11-27)25-15-19(28)16-12-17(21)14-18(22)13-16/h12-14,19,28H,3-11,15H2,1-2H3,(H2,23,24,25)
InChIKeyJHFBBYKJLDHHEY-UHFFFAOYSA-N
XLogP2.61
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.61
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109492197
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109492554
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 109492306
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111680873
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 109492816
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 109493290
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111702553
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109495510
3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 109492351
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109492399
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326074
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 109492313

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine (CID 109492802) is 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCCCN1CCN(C)CC1.
What is the InChIKey of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is JHFBBYKJLDHHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33Cl2N5O/c1-3-23-20(24-6-4-5-7-27-10-8-26(2)9-11-27)25-15-19(28)16-12-17(21)14-18(22)13-16/h12-14,19,28H,3-11,15H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 430.42 g/mol, XLogP of 2.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 109492802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).