ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C22H29N3O3 — CID 101455997

IUPACethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H29N3O3/c1-6-28-21(27)19-17(13-7-9-14(10-8-13)25(4)5)18-15(24-20(19)23)11-22(2,3)12-16(18)26/h7-10,17,24H,6,11-12,23H2,1-5H3
InChIKeyHZVYBGCMHKHJGL-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.82
Rot. Bonds4

About ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 101455997) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID101455997
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H29N3O3/c1-6-28-21(27)19-17(13-7-9-14(10-8-13)25(4)5)18-15(24-20(19)23)11-22(2,3)12-16(18)26/h7-10,17,24H,6,11-12,23H2,1-5H3
InChIKeyHZVYBGCMHKHJGL-UHFFFAOYSA-N
XLogP2.82
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

pentyl (4R)-4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989860
pentyl (4S)-4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989861
2-ethylsulfanylethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2864334
ethyl (4R)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981105
2-phenoxyethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122578
ethyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846766
ethyl (4R)-2-ethyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099383
ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 58512904
ethyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099653
ethyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103346
ethyl 2,7,7-trimethyl-4-[4-(4-methylsulfonylphenyl)phenyl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 118731809
ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 118731780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 101455997) is ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(N)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HZVYBGCMHKHJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-6-28-21(27)19-17(13-7-9-14(10-8-13)25(4)5)18-15(24-20(19)23)11-22(2,3)12-16(18)26/h7-10,17,24H,6,11-12,23H2,1-5H3.
What are the key properties of ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[4-(dimethylamino)phenyl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 101455997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).