1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride

C19H20ClN3O2 — CID 21191524

IUPAC1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cccc3ccc(=O)oc23)c1.Cl
InChIInChI=1S/C19H19N3O2.ClH/c1-3-13-6-4-8-15(12-13)22(2)19(20)21-16-9-5-7-14-10-11-17(23)24-18(14)16;/h4-12H,3H2,1-2H3,(H2,20,21);1H
InChIKeyGRWZFZPZOAKPON-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.86
Rot. Bonds3

About 1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride

1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride (PubChem CID 21191524) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride
PubChem CID21191524
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cccc3ccc(=O)oc23)c1.Cl
InChIInChI=1S/C19H19N3O2.ClH/c1-3-13-6-4-8-15(12-13)22(2)19(20)21-16-9-5-7-14-10-11-17(23)24-18(14)16;/h4-12H,3H2,1-2H3,(H2,20,21);1H
InChIKeyGRWZFZPZOAKPON-UHFFFAOYSA-N
XLogP3.86
TPSA71.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine
CID 18751656
1-(3-ethylphenyl)-2-(2-iodophenyl)-1-methylguanidine;hydrochloride
CID 45261999
2-(2-chloro-3-methylphenyl)-1-(3-ethylphenyl)-1-methylguanidine
CID 54351983
2-(2-bromo-5-ethyl-3-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45265207
1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride
CID 22121774
2-[2-chloro-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262089
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 22121806
2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 22121786
2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262094
1-(3-methylphenyl)-2-(2-oxochromen-8-yl)guanidine
CID 18751915
2-(3-bromo-2-chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262122
1-methyl-2-naphthalen-1-yl-1-naphthalen-2-ylguanidine
CID 118721793

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride?
The IUPAC name of 1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride (CID 21191524) is 1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride.
What is the SMILES notation for 1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride?
The canonical SMILES for 1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cccc3ccc(=O)oc23)c1.Cl.
What is the InChIKey of 1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride?
The InChIKey is GRWZFZPZOAKPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.ClH/c1-3-13-6-4-8-15(12-13)22(2)19(20)21-16-9-5-7-14-10-11-17(23)24-18(14)16;/h4-12H,3H2,1-2H3,(H2,20,21);1H.
What are the key properties of 1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride?
1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride has a molecular weight of 357.84 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride is sourced from PubChem (CID 21191524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).