2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C28H40N2O4 — CID 2872782

IUPAC2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C28H40N2O4/c1-7-14-33-15-16-34-27(32)24-19(4)29-22-17-28(5,6)18-23(31)26(22)25(24)20-10-12-21(13-11-20)30(8-2)9-3/h10-13,25,29H,7-9,14-18H2,1-6H3
InChIKeyMEIRECCTHBPYPR-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.11
Rot. Bonds10

About 2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2872782) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2872782
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C28H40N2O4/c1-7-14-33-15-16-34-27(32)24-19(4)29-22-17-28(5,6)18-23(31)26(22)25(24)20-10-12-21(13-11-20)30(8-2)9-3/h10-13,25,29H,7-9,14-18H2,1-6H3
InChIKeyMEIRECCTHBPYPR-UHFFFAOYSA-N
XLogP5.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

2-ethoxyethyl 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105880
2-ethoxyethyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848376
pentyl (4S)-4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989861
pentyl (4R)-4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989860
butyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 625829
2-ethylsulfanylethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2864334
2-methoxyethyl (4R)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989672
methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 21235786
butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989315
2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122578
ethyl (4R)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981105
ethyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846766

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2872782) is 2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(CC)CC)cc1.
What is the InChIKey of 2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is MEIRECCTHBPYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-7-14-33-15-16-34-27(32)24-19(4)29-22-17-28(5,6)18-23(31)26(22)25(24)20-10-12-21(13-11-20)30(8-2)9-3/h10-13,25,29H,7-9,14-18H2,1-6H3.
What are the key properties of 2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 468.64 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2872782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).