2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C14H21ClIN3O — CID 110981656

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC(O)c1ccc(Cl)cc1)NCC.I
InChIInChI=1S/C14H20ClN3O.HI/c1-3-9-17-14(16-4-2)18-10-13(19)11-5-7-12(15)8-6-11;/h3,5-8,13,19H,1,4,9-10H2,2H3,(H2,16,17,18);1H
InChIKeyAXVCBULTHKQODA-UHFFFAOYSA-N
MW409.70 g/mol
LogP2.73
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981656) has the molecular formula C14H21ClIN3O and a molecular weight of 409.70 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981656
Molecular FormulaC14H21ClIN3O
Molecular Weight409.70 g/mol
Exact Mass409.04
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC(O)c1ccc(Cl)cc1)NCC.I
InChIInChI=1S/C14H20ClN3O.HI/c1-3-9-17-14(16-4-2)18-10-13(19)11-5-7-12(15)8-6-11;/h3,5-8,13,19H,1,4,9-10H2,2H3,(H2,16,17,18);1H
InChIKeyAXVCBULTHKQODA-UHFFFAOYSA-N
XLogP2.73
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
LogP ≤ 52.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine
CID 111548611
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980663
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005756
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498532
tert-butyl N-[3-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111999152
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-propylguanidine;hydroiodide
CID 111228170
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111331034
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111997676
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111988659
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111989979
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111379553

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 110981656) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CC(O)c1ccc(Cl)cc1)NCC.I.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is AXVCBULTHKQODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O.HI/c1-3-9-17-14(16-4-2)18-10-13(19)11-5-7-12(15)8-6-11;/h3,5-8,13,19H,1,4,9-10H2,2H3,(H2,16,17,18);1H.
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 409.70 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).