ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate

C28H31FN2O2 — CID 59369236

IUPACethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3c2ccccc2)cc1F
InChIInChI=1S/C28H31FN2O2/c1-3-33-28(32)17-15-21-14-16-24(19-26(21)29)30(2)20-22-9-7-13-27-25(22)12-8-18-31(27)23-10-5-4-6-11-23/h4-7,9-11,13-14,16,19H,3,8,12,15,17-18,20H2,1-2H3
InChIKeyNQSVASINHUNYTI-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.04
Rot. Bonds8

About ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate (PubChem CID 59369236) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate
PubChem CID59369236
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Nameethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3c2ccccc2)cc1F
InChIInChI=1S/C28H31FN2O2/c1-3-33-28(32)17-15-21-14-16-24(19-26(21)29)30(2)20-22-9-7-13-27-25(22)12-8-18-31(27)23-10-5-4-6-11-23/h4-7,9-11,13-14,16,19H,3,8,12,15,17-18,20H2,1-2H3
InChIKeyNQSVASINHUNYTI-UHFFFAOYSA-N
XLogP6.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate
CID 59369323
ethyl 3-[2-fluoro-4-[methyl-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-8-yl]methyl]amino]phenyl]propanoate
CID 59369052
tert-butyl 7-[[4-(3-ethoxy-3-oxopropyl)-3-fluoro-N-methylanilino]methyl]-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59368795
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368702
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977
2-amino-5-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 61413060
ethyl 3-[2-fluoro-4-[[1-(4-hydroxybutyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
CID 59368627
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643
4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 39359993
ethyl 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoate
CID 59368879
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485468

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate (CID 59369236) is ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate is CCOC(=O)CCc1ccc(N(C)Cc2cccc3c2CCCN3c2ccccc2)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate?
The InChIKey is NQSVASINHUNYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-3-33-28(32)17-15-21-14-16-24(19-26(21)29)30(2)20-22-9-7-13-27-25(22)12-8-18-31(27)23-10-5-4-6-11-23/h4-7,9-11,13-14,16,19H,3,8,12,15,17-18,20H2,1-2H3.
What are the key properties of ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate has a molecular weight of 446.57 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate is sourced from PubChem (CID 59369236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).