ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate

C25H34N2O2 — CID 90866175

IUPACethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N(CC)C2CC(C)(C)c3ccccc3N2C(C)C)cc1
InChIInChI=1S/C25H34N2O2/c1-7-26(20-15-13-19(14-16-20)24(28)29-8-2)23-17-25(5,6)21-11-9-10-12-22(21)27(23)18(3)4/h9-16,18,23H,7-8,17H2,1-6H3
InChIKeyFXQOLIYIKDIHRG-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.61
Rot. Bonds6

About ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate

ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate (PubChem CID 90866175) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate
PubChem CID90866175
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Nameethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N(CC)C2CC(C)(C)c3ccccc3N2C(C)C)cc1
InChIInChI=1S/C25H34N2O2/c1-7-26(20-15-13-19(14-16-20)24(28)29-8-2)23-17-25(5,6)21-11-9-10-12-22(21)27(23)18(3)4/h9-16,18,23H,7-8,17H2,1-6H3
InChIKeyFXQOLIYIKDIHRG-UHFFFAOYSA-N
XLogP5.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[butan-2-yl-(4,4,6-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-7-yl)amino]benzoate
CID 70278871
ethyl 4-(diethoxyamino)benzoate
CID 22239273
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate
CID 129391252
ethyl 2-[ethyl-(4,4,7-trimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)amino]benzoate
CID 54381617
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
ethyl benzoate;phthalic acid
CID 159584831
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
chloroethane;ethyl benzoate
CID 91175503

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate?
The IUPAC name of ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate (CID 90866175) is ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate?
The canonical SMILES for ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate is CCOC(=O)c1ccc(N(CC)C2CC(C)(C)c3ccccc3N2C(C)C)cc1.
What is the InChIKey of ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate?
The InChIKey is FXQOLIYIKDIHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-7-26(20-15-13-19(14-16-20)24(28)29-8-2)23-17-25(5,6)21-11-9-10-12-22(21)27(23)18(3)4/h9-16,18,23H,7-8,17H2,1-6H3.
What are the key properties of ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate?
ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate has a molecular weight of 394.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-2-yl)-ethylamino]benzoate is sourced from PubChem (CID 90866175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).