1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine

C22H39N5O2 — CID 109493405

IUPAC1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H39N5O2/c1-6-23-22(24-15-18(4)27-13-11-26(5)12-14-27)25-16-21(28)19-7-9-20(10-8-19)29-17(2)3/h7-10,17-18,21,28H,6,11-16H2,1-5H3,(H2,23,24,25)
InChIKeyCMOLQPJYDOXKBX-UHFFFAOYSA-N
MW405.59 g/mol
LogP1.70
Rot. Bonds9

About 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine

1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 109493405) has the molecular formula C22H39N5O2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID109493405
Molecular FormulaC22H39N5O2
Molecular Weight405.59 g/mol
Exact Mass405.31
IUPAC Name1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H39N5O2/c1-6-23-22(24-15-18(4)27-13-11-26(5)12-14-27)25-16-21(28)19-7-9-20(10-8-19)29-17(2)3/h7-10,17-18,21,28H,6,11-16H2,1-5H3,(H2,23,24,25)
InChIKeyCMOLQPJYDOXKBX-UHFFFAOYSA-N
XLogP1.70
TPSA72.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine 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-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109495648
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109492111
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 109493776
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494204
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109493467
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109493611
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493532
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109494443
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677014
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109494134
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine (CID 109493405) is 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)N1CCN(C)CC1)NCC(O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is CMOLQPJYDOXKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2/c1-6-23-22(24-15-18(4)27-13-11-26(5)12-14-27)25-16-21(28)19-7-9-20(10-8-19)29-17(2)3/h7-10,17-18,21,28H,6,11-16H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 405.59 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 109493405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).