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

C18H22Br2ClN3 — CID 45262095

IUPAC2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(Br)cc(CC)c2Br)c1.Cl
InChIInChI=1S/C18H21Br2N3.ClH/c1-4-12-7-6-8-15(9-12)23(3)18(21)22-16-11-14(19)10-13(5-2)17(16)20;/h6-11H,4-5H2,1-3H3,(H2,21,22);1H
InChIKeyHKQQHCLIVUUEAS-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.84
Rot. Bonds4

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

2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45262095) has the molecular formula C18H22Br2ClN3 and a molecular weight of 475.66 g/mol. Its IUPAC name is 2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45262095
Molecular FormulaC18H22Br2ClN3
Molecular Weight475.66 g/mol
Exact Mass472.99
IUPAC Name2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(Br)cc(CC)c2Br)c1.Cl
InChIInChI=1S/C18H21Br2N3.ClH/c1-4-12-7-6-8-15(9-12)23(3)18(21)22-16-11-14(19)10-13(5-2)17(16)20;/h6-11H,4-5H2,1-3H3,(H2,21,22);1H
InChIKeyHKQQHCLIVUUEAS-UHFFFAOYSA-N
XLogP5.84
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.84
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 2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45262095) is 2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(Br)cc(CC)c2Br)c1.Cl.
What is the InChIKey of 2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is HKQQHCLIVUUEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2N3.ClH/c1-4-12-7-6-8-15(9-12)23(3)18(21)22-16-11-14(19)10-13(5-2)17(16)20;/h6-11H,4-5H2,1-3H3,(H2,21,22);1H.
What are the key properties of 2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 475.66 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45262095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).