1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride

C16H19ClIN3 — CID 45261999

IUPAC1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2ccccc2I)c1.Cl
InChIInChI=1S/C16H18IN3.ClH/c1-3-12-7-6-8-13(11-12)20(2)16(18)19-15-10-5-4-9-14(15)17;/h4-11H,3H2,1-2H3,(H2,18,19);1H
InChIKeyRQBKEVDSWLKJOF-UHFFFAOYSA-N
MW415.71 g/mol
LogP4.36
Rot. Bonds3

About 1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride

1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride (PubChem CID 45261999) has the molecular formula C16H19ClIN3 and a molecular weight of 415.71 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride
PubChem CID45261999
Molecular FormulaC16H19ClIN3
Molecular Weight415.71 g/mol
Exact Mass415.03
IUPAC Name1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2ccccc2I)c1.Cl
InChIInChI=1S/C16H18IN3.ClH/c1-3-12-7-6-8-13(11-12)20(2)16(18)19-15-10-5-4-9-14(15)17;/h4-11H,3H2,1-2H3,(H2,18,19);1H
InChIKeyRQBKEVDSWLKJOF-UHFFFAOYSA-N
XLogP4.36
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.71
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride (CID 45261999) is 1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2ccccc2I)c1.Cl.
What is the InChIKey of 1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride?
The InChIKey is RQBKEVDSWLKJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3.ClH/c1-3-12-7-6-8-13(11-12)20(2)16(18)19-15-10-5-4-9-14(15)17;/h4-11H,3H2,1-2H3,(H2,18,19);1H.
What are the key properties of 1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride?
1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride has a molecular weight of 415.71 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45261999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).