3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C19H25N5OS — CID 109421072

IUPAC3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H25N5OS/c1-14-22-16(13-26-14)12-23(3)19(20-2)21-11-18(25)24-10-6-8-15-7-4-5-9-17(15)24/h4-5,7,9,13H,6,8,10-12H2,1-3H3,(H,20,21)
InChIKeyRSSHRWYQBRWCLW-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.44
Rot. Bonds4

About 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109421072) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109421072
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H25N5OS/c1-14-22-16(13-26-14)12-23(3)19(20-2)21-11-18(25)24-10-6-8-15-7-4-5-9-17(15)24/h4-5,7,9,13H,6,8,10-12H2,1-3H3,(H,20,21)
InChIKeyRSSHRWYQBRWCLW-UHFFFAOYSA-N
XLogP2.44
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421567
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286971
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109423460
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421404
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 109424017
1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423892
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423547
2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 109422912
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109420958
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420808
3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109421546

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109421072) is 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCC(=O)N1CCCc2ccccc21)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is RSSHRWYQBRWCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-14-22-16(13-26-14)12-23(3)19(20-2)21-11-18(25)24-10-6-8-15-7-4-5-9-17(15)24/h4-5,7,9,13H,6,8,10-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 371.51 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109421072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).