ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate

C24H31FN2O2 — CID 59368832

IUPACethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
SMILESCCCN1CCCc2ccc(CNc3ccc(CCC(=O)OCC)c(F)c3)cc21
InChIInChI=1S/C24H31FN2O2/c1-3-13-27-14-5-6-20-8-7-18(15-23(20)27)17-26-21-11-9-19(22(25)16-21)10-12-24(28)29-4-2/h7-9,11,15-16,26H,3-6,10,12-14,17H2,1-2H3
InChIKeyKVPRROYASDMIKP-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.10
Rot. Bonds9

About ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate (PubChem CID 59368832) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
PubChem CID59368832
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Nameethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
SMILESCCCN1CCCc2ccc(CNc3ccc(CCC(=O)OCC)c(F)c3)cc21
InChIInChI=1S/C24H31FN2O2/c1-3-13-27-14-5-6-20-8-7-18(15-23(20)27)17-26-21-11-9-19(22(25)16-21)10-12-24(28)29-4-2/h7-9,11,15-16,26H,3-6,10,12-14,17H2,1-2H3
InChIKeyKVPRROYASDMIKP-UHFFFAOYSA-N
XLogP5.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368605
ethyl 3-[2-fluoro-4-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate
CID 59368682
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643
ethyl 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368853
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977
3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanal
CID 89062923
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-7-yl)oxymethyl]-2-ethylphenyl]propanoate
CID 70973383
ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate
CID 23157596
3-[2-fluoro-4-[[8-methyl-1-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 59368669
sodium 3-[2-fluoro-4-[[1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate
CID 59368950
3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368681
ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369320

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate (CID 59368832) is ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate is CCCN1CCCc2ccc(CNc3ccc(CCC(=O)OCC)c(F)c3)cc21.
What is the InChIKey of ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate?
The InChIKey is KVPRROYASDMIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-3-13-27-14-5-6-20-8-7-18(15-23(20)27)17-26-21-11-9-19(22(25)16-21)10-12-24(28)29-4-2/h7-9,11,15-16,26H,3-6,10,12-14,17H2,1-2H3.
What are the key properties of ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate has a molecular weight of 398.52 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate is sourced from PubChem (CID 59368832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).