2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C22H34N4O3 — CID 111648178

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCCc2ccccc21)NCCCOCC1CCOC1
InChIInChI=1S/C22H34N4O3/c1-2-23-22(24-11-6-13-28-16-18-10-14-29-17-18)25-15-21(27)26-12-5-8-19-7-3-4-9-20(19)26/h3-4,7,9,18H,2,5-6,8,10-17H2,1H3,(H2,23,24,25)
InChIKeyBSBRSNYXYAJSRF-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.96
Rot. Bonds9

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111648178) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111648178
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCCc2ccccc21)NCCCOCC1CCOC1
InChIInChI=1S/C22H34N4O3/c1-2-23-22(24-11-6-13-28-16-18-10-14-29-17-18)25-15-21(27)26-12-5-8-19-7-3-4-9-20(19)26/h3-4,7,9,18H,2,5-6,8,10-17H2,1H3,(H2,23,24,25)
InChIKeyBSBRSNYXYAJSRF-UHFFFAOYSA-N
XLogP1.96
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642147
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971524
2-[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N-phenylacetamide
CID 111647208
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111646457
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945787
3-[[N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941954
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747869
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645450
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987567
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645449
2-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111643811
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111645852

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111648178) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\CC(=O)N1CCCc2ccccc21)NCCCOCC1CCOC1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is BSBRSNYXYAJSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-2-23-22(24-11-6-13-28-16-18-10-14-29-17-18)25-15-21(27)26-12-5-8-19-7-3-4-9-20(19)26/h3-4,7,9,18H,2,5-6,8,10-17H2,1H3,(H2,23,24,25).
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 402.54 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111648178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).