1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride

C16H18Cl3N3 — CID 22120072

IUPAC1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(/N=C(\N)N(C)c2cc(Cl)ccc2Cl)c1.Cl
InChIInChI=1S/C16H17Cl2N3.ClH/c1-3-11-5-4-6-13(9-11)20-16(19)21(2)15-10-12(17)7-8-14(15)18;/h4-10H,3H2,1-2H3,(H2,19,20);1H
InChIKeyVTVYSSBXLONZKN-UHFFFAOYSA-N
MW358.70 g/mol
LogP5.06
Rot. Bonds3

About 1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride

1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 22120072) has the molecular formula C16H18Cl3N3 and a molecular weight of 358.70 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID22120072
Molecular FormulaC16H18Cl3N3
Molecular Weight358.70 g/mol
Exact Mass357.06
IUPAC Name1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(/N=C(\N)N(C)c2cc(Cl)ccc2Cl)c1.Cl
InChIInChI=1S/C16H17Cl2N3.ClH/c1-3-11-5-4-6-13(9-11)20-16(19)21(2)15-10-12(17)7-8-14(15)18;/h4-10H,3H2,1-2H3,(H2,19,20);1H
InChIKeyVTVYSSBXLONZKN-UHFFFAOYSA-N
XLogP5.06
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.70
LogP ≤ 55.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 22120072) is 1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(/N=C(\N)N(C)c2cc(Cl)ccc2Cl)c1.Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is VTVYSSBXLONZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3.ClH/c1-3-11-5-4-6-13(9-11)20-16(19)21(2)15-10-12(17)7-8-14(15)18;/h4-10H,3H2,1-2H3,(H2,19,20);1H.
What are the key properties of 1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 358.70 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 22120072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).