3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

C21H34IN5O2 — CID 111941954

IUPAC3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCc2ccccc21)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C21H33N5O2.HI/c1-4-22-21(23-14-13-19(27)25(5-2)6-3)24-16-20(28)26-15-9-11-17-10-7-8-12-18(17)26;/h7-8,10,12H,4-6,9,11,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyCAXUYFXPMYEXRE-UHFFFAOYSA-N
MW515.44 g/mol
LogP2.40
Rot. Bonds8

About 3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (PubChem CID 111941954) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
PubChem CID111941954
Molecular FormulaC21H34IN5O2
Molecular Weight515.44 g/mol
Exact Mass515.18
IUPAC Name3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCc2ccccc21)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C21H33N5O2.HI/c1-4-22-21(23-14-13-19(27)25(5-2)6-3)24-16-20(28)26-15-9-11-17-10-7-8-12-18(17)26;/h7-8,10,12H,4-6,9,11,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyCAXUYFXPMYEXRE-UHFFFAOYSA-N
XLogP2.40
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 52.40
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942167
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665719
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
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188728
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945787
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-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648178
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280905
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-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642147

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (CID 111941954) is 3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is CCN/C(=N\CC(=O)N1CCCc2ccccc21)NCCC(=O)N(CC)CC.I.
What is the InChIKey of 3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The InChIKey is CAXUYFXPMYEXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-4-22-21(23-14-13-19(27)25(5-2)6-3)24-16-20(28)26-15-9-11-17-10-7-8-12-18(17)26;/h7-8,10,12H,4-6,9,11,13-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is sourced from PubChem (CID 111941954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).