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

C20H27BrClN3 — CID 45262000

IUPAC2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(CC)c2Br)c1.Cl
InChIInChI=1S/C20H26BrN3.ClH/c1-5-14-9-8-10-17(12-14)24(4)20(22)23-18-13-15(6-2)11-16(7-3)19(18)21;/h8-13H,5-7H2,1-4H3,(H2,22,23);1H
InChIKeyYWVLJWQPMSRFCU-UHFFFAOYSA-N
MW424.81 g/mol
LogP5.64
Rot. Bonds5

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

2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45262000) has the molecular formula C20H27BrClN3 and a molecular weight of 424.81 g/mol. Its IUPAC name is 2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45262000
Molecular FormulaC20H27BrClN3
Molecular Weight424.81 g/mol
Exact Mass423.11
IUPAC Name2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(CC)c2Br)c1.Cl
InChIInChI=1S/C20H26BrN3.ClH/c1-5-14-9-8-10-17(12-14)24(4)20(22)23-18-13-15(6-2)11-16(7-3)19(18)21;/h8-13H,5-7H2,1-4H3,(H2,22,23);1H
InChIKeyYWVLJWQPMSRFCU-UHFFFAOYSA-N
XLogP5.64
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.81
LogP ≤ 55.64
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-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45262000) is 2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(CC)c2Br)c1.Cl.
What is the InChIKey of 2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is YWVLJWQPMSRFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3.ClH/c1-5-14-9-8-10-17(12-14)24(4)20(22)23-18-13-15(6-2)11-16(7-3)19(18)21;/h8-13H,5-7H2,1-4H3,(H2,22,23);1H.
What are the key properties of 2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 424.81 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45262000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).