1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

C20H27ClIN3O2 — CID 111999028

IUPAC1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCC(O)c1ccccc1Cl.I
InChIInChI=1S/C20H26ClN3O2.HI/c1-3-22-20(23-13-15-9-5-8-12-19(15)26-4-2)24-14-18(25)16-10-6-7-11-17(16)21;/h5-12,18,25H,3-4,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyJUFJGPOSLVSQIZ-UHFFFAOYSA-N
MW503.81 g/mol
LogP4.15
Rot. Bonds8

About 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111999028) has the molecular formula C20H27ClIN3O2 and a molecular weight of 503.81 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111999028
Molecular FormulaC20H27ClIN3O2
Molecular Weight503.81 g/mol
Exact Mass503.08
IUPAC Name1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCC(O)c1ccccc1Cl.I
InChIInChI=1S/C20H26ClN3O2.HI/c1-3-22-20(23-13-15-9-5-8-12-19(15)26-4-2)24-14-18(25)16-10-6-7-11-17(16)21;/h5-12,18,25H,3-4,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyJUFJGPOSLVSQIZ-UHFFFAOYSA-N
XLogP4.15
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.81
LogP ≤ 54.15
H-Bond Donors ≤ 53
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'}

Analyze 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;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-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111999775
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111755297
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125222
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983129
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111174473
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264784
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111881421
1-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881676
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880705
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111999028) is 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCC(O)c1ccccc1Cl.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is JUFJGPOSLVSQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2.HI/c1-3-22-20(23-13-15-9-5-8-12-19(15)26-4-2)24-14-18(25)16-10-6-7-11-17(16)21;/h5-12,18,25H,3-4,13-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 503.81 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111999028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).