1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride

C18H23Cl2N3 — CID 45261990

IUPAC1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(/N=C(\N)N(C)c2cc(CC)ccc2Cl)c1.Cl
InChIInChI=1S/C18H22ClN3.ClH/c1-4-13-7-6-8-15(11-13)21-18(20)22(3)17-12-14(5-2)9-10-16(17)19;/h6-12H,4-5H2,1-3H3,(H2,20,21);1H
InChIKeyPNNHWFGWTYHETB-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.97
Rot. Bonds4

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

1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45261990) has the molecular formula C18H23Cl2N3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45261990
Molecular FormulaC18H23Cl2N3
Molecular Weight352.31 g/mol
Exact Mass351.13
IUPAC Name1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(/N=C(\N)N(C)c2cc(CC)ccc2Cl)c1.Cl
InChIInChI=1S/C18H22ClN3.ClH/c1-4-13-7-6-8-15(11-13)21-18(20)22(3)17-12-14(5-2)9-10-16(17)19;/h6-12H,4-5H2,1-3H3,(H2,20,21);1H
InChIKeyPNNHWFGWTYHETB-UHFFFAOYSA-N
XLogP4.97
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.97
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-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45261990) is 1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(/N=C(\N)N(C)c2cc(CC)ccc2Cl)c1.Cl.
What is the InChIKey of 1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is PNNHWFGWTYHETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3.ClH/c1-4-13-7-6-8-15(11-13)21-18(20)22(3)17-12-14(5-2)9-10-16(17)19;/h6-12H,4-5H2,1-3H3,(H2,20,21);1H.
What are the key properties of 1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 352.31 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-ethylphenyl)-2-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45261990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).