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

C20H26N4OS — CID 111898685

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCCc2ccccc21)NCc1ccc(C)s1
InChIInChI=1S/C20H26N4OS/c1-3-21-20(22-13-17-11-10-15(2)26-17)23-14-19(25)24-12-6-8-16-7-4-5-9-18(16)24/h4-5,7,9-11H,3,6,8,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyCSTTVTCPPPBTJV-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.09
Rot. Bonds5

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

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111898685) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111898685
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCCc2ccccc21)NCc1ccc(C)s1
InChIInChI=1S/C20H26N4OS/c1-3-21-20(22-13-17-11-10-15(2)26-17)23-14-19(25)24-12-6-8-16-7-4-5-9-18(16)24/h4-5,7,9-11H,3,6,8,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyCSTTVTCPPPBTJV-UHFFFAOYSA-N
XLogP3.09
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111595383
3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941954
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971524
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665719
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110966467
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615355
3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942167
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188728
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648178
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183036
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945787
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280905

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111898685) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\CC(=O)N1CCCc2ccccc21)NCc1ccc(C)s1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is CSTTVTCPPPBTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-3-21-20(22-13-17-11-10-15(2)26-17)23-14-19(25)24-12-6-8-16-7-4-5-9-18(16)24/h4-5,7,9-11H,3,6,8,12-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 370.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111898685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).