2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

C23H31IN4O2 — CID 111665719

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCc2ccccc21)NCCC(O)c1ccccc1.I
InChIInChI=1S/C23H30N4O2.HI/c1-2-24-23(25-15-14-21(28)19-10-4-3-5-11-19)26-17-22(29)27-16-8-12-18-9-6-7-13-20(18)27;/h3-7,9-11,13,21,28H,2,8,12,14-17H2,1H3,(H2,24,25,26);1H
InChIKeyJSDJLOIDHBDJBE-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.26
Rot. Bonds7

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111665719) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111665719
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCc2ccccc21)NCCC(O)c1ccccc1.I
InChIInChI=1S/C23H30N4O2.HI/c1-2-24-23(25-15-14-21(28)19-10-4-3-5-11-19)26-17-22(29)27-16-8-12-18-9-6-7-13-20(18)27;/h3-7,9-11,13,21,28H,2,8,12,14-17H2,1H3,(H2,24,25,26);1H
InChIKeyJSDJLOIDHBDJBE-UHFFFAOYSA-N
XLogP3.26
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110966467
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898685
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
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
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945787
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111665151
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648178
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410242
1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine
CID 111079017

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111665719) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCc2ccccc21)NCCC(O)c1ccccc1.I.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is JSDJLOIDHBDJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-2-24-23(25-15-14-21(28)19-10-4-3-5-11-19)26-17-22(29)27-16-8-12-18-9-6-7-13-20(18)27;/h3-7,9-11,13,21,28H,2,8,12,14-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 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-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111665719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).