1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride

C18H24ClN3 — CID 45262124

IUPAC1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(/N=C(\N)N(C)c2cccc(CC)c2)c1.Cl
InChIInChI=1S/C18H23N3.ClH/c1-4-14-8-6-10-16(12-14)20-18(19)21(3)17-11-7-9-15(5-2)13-17;/h6-13H,4-5H2,1-3H3,(H2,19,20);1H
InChIKeyUXGGEDJGEBOXRR-UHFFFAOYSA-N
MW317.86 g/mol
LogP4.32
Rot. Bonds4

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

1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45262124) has the molecular formula C18H24ClN3 and a molecular weight of 317.86 g/mol. Its IUPAC name is 1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45262124
Molecular FormulaC18H24ClN3
Molecular Weight317.86 g/mol
Exact Mass317.17
IUPAC Name1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(/N=C(\N)N(C)c2cccc(CC)c2)c1.Cl
InChIInChI=1S/C18H23N3.ClH/c1-4-14-8-6-10-16(12-14)20-18(19)21(3)17-11-7-9-15(5-2)13-17;/h6-13H,4-5H2,1-3H3,(H2,19,20);1H
InChIKeyUXGGEDJGEBOXRR-UHFFFAOYSA-N
XLogP4.32
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.32
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-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45262124) is 1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(/N=C(\N)N(C)c2cccc(CC)c2)c1.Cl.
What is the InChIKey of 1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is UXGGEDJGEBOXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3.ClH/c1-4-14-8-6-10-16(12-14)20-18(19)21(3)17-11-7-9-15(5-2)13-17;/h6-13H,4-5H2,1-3H3,(H2,19,20);1H.
What are the key properties of 1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride?
1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 317.86 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45262124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).