1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride

C16H20ClN3 — CID 45262117

IUPAC1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2ccccc2)c1.Cl
InChIInChI=1S/C16H19N3.ClH/c1-3-13-8-7-11-15(12-13)19(2)16(17)18-14-9-5-4-6-10-14;/h4-12H,3H2,1-2H3,(H2,17,18);1H
InChIKeyFZOPHXLZVSZEMA-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.75
Rot. Bonds3

About 1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride

1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride (PubChem CID 45262117) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride.

Molecular Properties

Compound Name1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride
PubChem CID45262117
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2ccccc2)c1.Cl
InChIInChI=1S/C16H19N3.ClH/c1-3-13-8-7-11-15(12-13)19(2)16(17)18-14-9-5-4-6-10-14;/h4-12H,3H2,1-2H3,(H2,17,18);1H
InChIKeyFZOPHXLZVSZEMA-UHFFFAOYSA-N
XLogP3.75
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.75
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-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride?
The IUPAC name of 1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride (CID 45262117) is 1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride.
What is the SMILES notation for 1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride?
The canonical SMILES for 1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2ccccc2)c1.Cl.
What is the InChIKey of 1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride?
The InChIKey is FZOPHXLZVSZEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3.ClH/c1-3-13-8-7-11-15(12-13)19(2)16(17)18-14-9-5-4-6-10-14;/h4-12H,3H2,1-2H3,(H2,17,18);1H.
What are the key properties of 1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride?
1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride has a molecular weight of 289.81 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride is sourced from PubChem (CID 45262117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).