2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide

C14H21ClIN3O — CID 111801107

IUPAC2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC(O)c1ccccc1Cl)NCC1CCC1
InChIInChI=1S/C14H20ClN3O.HI/c15-12-7-2-1-6-11(12)13(19)9-18-14(16)17-8-10-4-3-5-10;/h1-2,6-7,10,13,19H,3-5,8-9H2,(H3,16,17,18);1H
InChIKeyFGDQBHJSFPDFQB-UHFFFAOYSA-N
MW409.70 g/mol
LogP2.70
Rot. Bonds5

About 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide (PubChem CID 111801107) has the molecular formula C14H21ClIN3O and a molecular weight of 409.70 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
PubChem CID111801107
Molecular FormulaC14H21ClIN3O
Molecular Weight409.70 g/mol
Exact Mass409.04
IUPAC Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC(O)c1ccccc1Cl)NCC1CCC1
InChIInChI=1S/C14H20ClN3O.HI/c15-12-7-2-1-6-11(12)13(19)9-18-14(16)17-8-10-4-3-5-10;/h1-2,6-7,10,13,19H,3-5,8-9H2,(H3,16,17,18);1H
InChIKeyFGDQBHJSFPDFQB-UHFFFAOYSA-N
XLogP2.70
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
LogP ≤ 52.70
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-cyclohexylguanidine
CID 111801100
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111998580
2-[2-(2-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine
CID 111821490
2-[2-(2-chlorophenoxy)butyl]-1-(cyclobutylmethyl)guanidine
CID 111752836
1-(cyclobutylmethyl)-2-(2-hydroxy-3-phenylpropyl)guanidine
CID 111099830
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-phenylguanidine
CID 111456543
1-(cyclobutylmethyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029013
1-(cyclobutylmethyl)-2-(3-methyl-2-phenylbutyl)guanidine
CID 111069108
2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111820455
1-(cyclobutylmethyl)-2-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111056450
1-(2-chlorophenyl)-2-(cyclopropylmethylamino)ethanol
CID 60903428
ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111801062

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide (CID 111801107) is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide is I.N/C(=N\CC(O)c1ccccc1Cl)NCC1CCC1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The InChIKey is FGDQBHJSFPDFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O.HI/c15-12-7-2-1-6-11(12)13(19)9-18-14(16)17-8-10-4-3-5-10;/h1-2,6-7,10,13,19H,3-5,8-9H2,(H3,16,17,18);1H.
What are the key properties of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclobutylmethyl)guanidine;hydroiodide has a molecular weight of 409.70 g/mol, XLogP of 2.70, 5 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-(cyclobutylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111801107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).