3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide

C16H22ClIN4O — CID 119152520

IUPAC3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(O)c1cccc(Cl)c1)N(C)Cc1ccc[nH]1.I
InChIInChI=1S/C16H21ClN4O.HI/c1-18-16(21(2)11-14-7-4-8-19-14)20-10-15(22)12-5-3-6-13(17)9-12;/h3-9,15,19,22H,10-11H2,1-2H3,(H,18,20);1H
InChIKeyZLYHOCADISVGJY-UHFFFAOYSA-N
MW448.74 g/mol
LogP3.03
Rot. Bonds5

About 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide

3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide (PubChem CID 119152520) has the molecular formula C16H22ClIN4O and a molecular weight of 448.74 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide
PubChem CID119152520
Molecular FormulaC16H22ClIN4O
Molecular Weight448.74 g/mol
Exact Mass448.05
IUPAC Name3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(O)c1cccc(Cl)c1)N(C)Cc1ccc[nH]1.I
InChIInChI=1S/C16H21ClN4O.HI/c1-18-16(21(2)11-14-7-4-8-19-14)20-10-15(22)12-5-3-6-13(17)9-12;/h3-9,15,19,22H,10-11H2,1-2H3,(H,18,20);1H
InChIKeyZLYHOCADISVGJY-UHFFFAOYSA-N
XLogP3.03
TPSA63.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.74
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide (CID 119152520) is 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC(O)c1cccc(Cl)c1)N(C)Cc1ccc[nH]1.I.
What is the InChIKey of 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZLYHOCADISVGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O.HI/c1-18-16(21(2)11-14-7-4-8-19-14)20-10-15(22)12-5-3-6-13(17)9-12;/h3-9,15,19,22H,10-11H2,1-2H3,(H,18,20);1H.
What are the key properties of 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide?
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 448.74 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,2-dimethyl-1-(1H-pyrrol-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119152520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).