2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine

C20H24N4O — CID 111079025

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C20H24N4O/c1-14-10-15(2)12-17(11-14)23-20(21)22-13-19(25)24-9-5-7-16-6-3-4-8-18(16)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3,(H3,21,22,23)
InChIKeyCEDQPKMKOFSWCM-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.01
Rot. Bonds3

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine (PubChem CID 111079025) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine
PubChem CID111079025
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C20H24N4O/c1-14-10-15(2)12-17(11-14)23-20(21)22-13-19(25)24-9-5-7-16-6-3-4-8-18(16)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3,(H3,21,22,23)
InChIKeyCEDQPKMKOFSWCM-UHFFFAOYSA-N
XLogP3.01
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine
CID 111079047
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
CID 111097779
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111079064
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111811001
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
CID 111097765
1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine
CID 111079017
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111097787
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
CID 110930545
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(3,5-dimethylphenyl)urea
CID 23609343
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111098040
1-(3,5-dimethylphenyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 111087689

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine (CID 111079025) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine is Cc1cc(C)cc(N/C(N)=N/CC(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine?
The InChIKey is CEDQPKMKOFSWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-14-10-15(2)12-17(11-14)23-20(21)22-13-19(25)24-9-5-7-16-6-3-4-8-18(16)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3,(H3,21,22,23).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine has a molecular weight of 336.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine is sourced from PubChem (CID 111079025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).