ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate

C24H24ClN3O3 — CID 72613261

IUPACethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate
SMILESCCCc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3)cc2c(N)c1C(=O)OCC
InChIInChI=1S/C24H24ClN3O3/c1-3-5-20-22(24(30)31-4-2)23(26)18-14-17(11-12-19(18)28-20)27-21(29)13-8-15-6-9-16(25)10-7-15/h6-14H,3-5H2,1-2H3,(H2,26,28)(H,27,29)
InChIKeyJMOCFKKVOVGIDR-UHFFFAOYSA-N
MW437.93 g/mol
LogP5.25
Rot. Bonds7

About ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate

ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate (PubChem CID 72613261) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate
PubChem CID72613261
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Nameethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate
SMILESCCCc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3)cc2c(N)c1C(=O)OCC
InChIInChI=1S/C24H24ClN3O3/c1-3-5-20-22(24(30)31-4-2)23(26)18-14-17(11-12-19(18)28-20)27-21(29)13-8-15-6-9-16(25)10-7-15/h6-14H,3-5H2,1-2H3,(H2,26,28)(H,27,29)
InChIKeyJMOCFKKVOVGIDR-UHFFFAOYSA-N
XLogP5.25
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate
CID 10195473
ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate
CID 39851612
N-(4-amino-2-propylquinolin-6-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 68978733
(E)-N-(4-amino-2-hexylquinolin-6-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 10309789
(E)-N-(9-amino-8-hydroxy-5,6,7,8-tetrahydroacridin-2-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 59981865
ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39849905
(E)-N-(3-amino-4-ethylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 28867707
(E)-3-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)prop-2-enamide
CID 7924174
(Z)-3-(3-amino-4-ethoxyphenyl)-N-(4-chlorophenyl)prop-2-enamide
CID 94760326
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate (CID 72613261) is ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate is CCCc1nc2ccc(NC(=O)C=Cc3ccc(Cl)cc3)cc2c(N)c1C(=O)OCC.
What is the InChIKey of ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate?
The InChIKey is JMOCFKKVOVGIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-3-5-20-22(24(30)31-4-2)23(26)18-14-17(11-12-19(18)28-20)27-21(29)13-8-15-6-9-16(25)10-7-15/h6-14H,3-5H2,1-2H3,(H2,26,28)(H,27,29).
What are the key properties of ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate?
ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate has a molecular weight of 437.93 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate is sourced from PubChem (CID 72613261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).