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

C15H23ClIN3O — CID 111998580

IUPAC2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)NCC1CC1.I
InChIInChI=1S/C15H22ClN3O.HI/c1-2-17-15(18-9-11-7-8-11)19-10-14(20)12-5-3-4-6-13(12)16;/h3-6,11,14,20H,2,7-10H2,1H3,(H2,17,18,19);1H
InChIKeyYMQXHRLWMOLRTG-UHFFFAOYSA-N
MW423.73 g/mol
LogP2.96
Rot. Bonds6

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

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111998580) has the molecular formula C15H23ClIN3O and a molecular weight of 423.73 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
PubChem CID111998580
Molecular FormulaC15H23ClIN3O
Molecular Weight423.73 g/mol
Exact Mass423.06
IUPAC Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)NCC1CC1.I
InChIInChI=1S/C15H22ClN3O.HI/c1-2-17-15(18-9-11-7-8-11)19-10-14(20)12-5-3-4-6-13(12)16;/h3-6,11,14,20H,2,7-10H2,1H3,(H2,17,18,19);1H
InChIKeyYMQXHRLWMOLRTG-UHFFFAOYSA-N
XLogP2.96
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.73
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111999455
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111870731
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine
CID 111548611
2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111521823
1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111988635
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111801107
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate
CID 111993307
tert-butyl N-[3-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111999225
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111755224
1-(cyclopropylmethyl)-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342800
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111755390

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide (CID 111998580) is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)c1ccccc1Cl)NCC1CC1.I.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is YMQXHRLWMOLRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O.HI/c1-2-17-15(18-9-11-7-8-11)19-10-14(20)12-5-3-4-6-13(12)16;/h3-6,11,14,20H,2,7-10H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 423.73 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111998580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).