1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C17H22ClIN4O — CID 110969673

IUPAC1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC(O)c1ccc(Cl)cc1.I
InChIInChI=1S/C17H21ClN4O.HI/c1-2-19-17(21-11-15-5-3-4-10-20-15)22-12-16(23)13-6-8-14(18)9-7-13;/h3-10,16,23H,2,11-12H2,1H3,(H2,19,21,22);1H
InChIKeyMNNMADNRGRXFLV-UHFFFAOYSA-N
MW460.75 g/mol
LogP3.14
Rot. Bonds6

About 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110969673) has the molecular formula C17H22ClIN4O and a molecular weight of 460.75 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110969673
Molecular FormulaC17H22ClIN4O
Molecular Weight460.75 g/mol
Exact Mass460.05
IUPAC Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC(O)c1ccc(Cl)cc1.I
InChIInChI=1S/C17H21ClN4O.HI/c1-2-19-17(21-11-15-5-3-4-10-20-15)22-12-16(23)13-6-8-14(18)9-7-13;/h3-10,16,23H,2,11-12H2,1H3,(H2,19,21,22);1H
InChIKeyMNNMADNRGRXFLV-UHFFFAOYSA-N
XLogP3.14
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.75
LogP ≤ 53.14
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'}

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Related Compounds

1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 109492874
1-ethyl-3-(2-ethylbutyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111547627
1-[2-(2,6-dichlorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970221
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258351
1-[2-(2-chlorophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111493925
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969991
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970323
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111549497
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969992
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969467
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110969673) is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCC(O)c1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is MNNMADNRGRXFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O.HI/c1-2-19-17(21-11-15-5-3-4-10-20-15)22-12-16(23)13-6-8-14(18)9-7-13;/h3-10,16,23H,2,11-12H2,1H3,(H2,19,21,22);1H.
What are the key properties of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 460.75 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110969673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).