1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide

C17H19ClIN3O — CID 111811765

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC=Cc2ccccc2)cc1Cl.I
InChIInChI=1S/C17H18ClN3O.HI/c1-22-16-10-9-14(12-15(16)18)21-17(19)20-11-5-8-13-6-3-2-4-7-13;/h2-10,12H,11H2,1H3,(H3,19,20,21);1H
InChIKeyQENUZYKPVUKLPE-UHFFFAOYSA-N
MW443.72 g/mol
LogP4.41
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111811765) has the molecular formula C17H19ClIN3O and a molecular weight of 443.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide
PubChem CID111811765
Molecular FormulaC17H19ClIN3O
Molecular Weight443.72 g/mol
Exact Mass443.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC=Cc2ccccc2)cc1Cl.I
InChIInChI=1S/C17H18ClN3O.HI/c1-22-16-10-9-14(12-15(16)18)21-17(19)20-11-5-8-13-6-3-2-4-7-13;/h2-10,12H,11H2,1H3,(H3,19,20,21);1H
InChIKeyQENUZYKPVUKLPE-UHFFFAOYSA-N
XLogP4.41
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.72
LogP ≤ 54.41
H-Bond Donors ≤ 52
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

1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033100
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036325
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111038681
1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712
1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810166

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide (CID 111811765) is 1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC=Cc2ccccc2)cc1Cl.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is QENUZYKPVUKLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O.HI/c1-22-16-10-9-14(12-15(16)18)21-17(19)20-11-5-8-13-6-3-2-4-7-13;/h2-10,12H,11H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 443.72 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(3-phenylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111811765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).