1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine

C22H28N4O3 — CID 111004911

IUPAC1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCOc1ccc2c(c1)CCC(=O)N2)NCCOc1ccccc1
InChIInChI=1S/C22H28N4O3/c1-2-23-22(24-12-14-28-18-6-4-3-5-7-18)25-13-15-29-19-9-10-20-17(16-19)8-11-21(27)26-20/h3-7,9-10,16H,2,8,11-15H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyHYLUPFJWUSXXPY-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.58
Rot. Bonds9

About 1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine

1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111004911) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine
PubChem CID111004911
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCOc1ccc2c(c1)CCC(=O)N2)NCCOc1ccccc1
InChIInChI=1S/C22H28N4O3/c1-2-23-22(24-12-14-28-18-6-4-3-5-7-18)25-13-15-29-19-9-10-20-17(16-19)8-11-21(27)26-20/h3-7,9-10,16H,2,8,11-15H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyHYLUPFJWUSXXPY-UHFFFAOYSA-N
XLogP2.58
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.58
H-Bond Donors ≤ 53
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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Launch Full Analysis

Related Compounds

1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111193054
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111949258
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111279596
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111663908
2-butyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
CID 111057766
N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-(phenoxymethyl)benzamide
CID 78891643
2-butyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111057765
2-methyl-1-(5-methylhexan-2-yl)-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
CID 111204252
N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-4-pentoxybenzamide
CID 78891688
2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557595
2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111598720
2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-propan-2-ylguanidine
CID 111057784

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine (CID 111004911) is 1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine is CCN/C(=N\CCOc1ccc2c(c1)CCC(=O)N2)NCCOc1ccccc1.
What is the InChIKey of 1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine?
The InChIKey is HYLUPFJWUSXXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-23-22(24-12-14-28-18-6-4-3-5-7-18)25-13-15-29-19-9-10-20-17(16-19)8-11-21(27)26-20/h3-7,9-10,16H,2,8,11-15H2,1H3,(H,26,27)(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine?
1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 396.49 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111004911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).