ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate

C21H18ClN3O3 — CID 39851612

IUPACethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2c1N
InChIInChI=1S/C21H18ClN3O3/c1-2-28-21(27)17-12-24-18-9-8-15(11-16(18)20(17)23)25-19(26)10-5-13-3-6-14(22)7-4-13/h3-12H,2H2,1H3,(H2,23,24)(H,25,26)/b10-5+
InChIKeyRNAUSBQMDMSRNY-BJMVGYQFSA-N
MW395.85 g/mol
LogP4.30
Rot. Bonds5

About ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate

ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate (PubChem CID 39851612) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate
PubChem CID39851612
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Nameethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2c1N
InChIInChI=1S/C21H18ClN3O3/c1-2-28-21(27)17-12-24-18-9-8-15(11-16(18)20(17)23)25-19(26)10-5-13-3-6-14(22)7-4-13/h3-12H,2H2,1H3,(H2,23,24)(H,25,26)/b10-5+
InChIKeyRNAUSBQMDMSRNY-BJMVGYQFSA-N
XLogP4.30
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.30
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-6-[(4-chlorobenzoyl)amino]quinoline-3-carboxylate
CID 39851604
ethyl 4-amino-6-[3-(4-chlorophenyl)prop-2-enoylamino]-2-propylquinoline-3-carboxylate
CID 72613261
ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39849905
N-(4-amino-2-propylquinolin-6-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 68978733
ethyl 4-amino-7-chloroquinoline-3-carboxylate
CID 609428
(E)-3-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)prop-2-enamide
CID 7924174
(E)-N-(3-amino-4-ethylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 28867707
diethyl 4-aminoquinoline-3,6-dicarboxylate
CID 17028175
(E)-N-(4-amino-2-hexylquinolin-6-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 10309789
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(Z)-3-(3-amino-4-ethoxyphenyl)-N-(4-chlorophenyl)prop-2-enamide
CID 94760326

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate (CID 39851612) is ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2c1N.
What is the InChIKey of ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate?
The InChIKey is RNAUSBQMDMSRNY-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-2-28-21(27)17-12-24-18-9-8-15(11-16(18)20(17)23)25-19(26)10-5-13-3-6-14(22)7-4-13/h3-12H,2H2,1H3,(H2,23,24)(H,25,26)/b10-5+.
What are the key properties of ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate?
ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate has a molecular weight of 395.85 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]quinoline-3-carboxylate is sourced from PubChem (CID 39851612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).