ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate

C18H16ClN3O2 — CID 66715427

IUPACethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N)cc1
InChIInChI=1S/C18H16ClN3O2/c1-2-24-18(23)15-10-21-16-8-3-11(19)9-14(16)17(15)22-13-6-4-12(20)5-7-13/h3-10H,2,20H2,1H3,(H,21,22)
InChIKeyNAZMBTHXECFPGP-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.39
Rot. Bonds4

About ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate

ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate (PubChem CID 66715427) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate
PubChem CID66715427
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Nameethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N)cc1
InChIInChI=1S/C18H16ClN3O2/c1-2-24-18(23)15-10-21-16-8-3-11(19)9-14(16)17(15)22-13-6-4-12(20)5-7-13/h3-10H,2,20H2,1H3,(H,21,22)
InChIKeyNAZMBTHXECFPGP-UHFFFAOYSA-N
XLogP4.39
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate
CID 17016659
ethyl 6-chloro-4-(2-phenylhydrazinyl)quinoline-3-carboxylate
CID 17016638
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
ethyl 6-ethoxy-4-(4-propan-2-ylanilino)quinoline-3-carboxylate
CID 22333888
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 7-chloro-4-(3-chloroanilino)quinoline-3-carboxylate
CID 102267989
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 4-(4-methoxycarbonylanilino)-6-methylquinoline-3-carboxylate
CID 1180834
ethyl 6-chloro-4-[4-(pyridin-3-ylmethylsulfamoyl)anilino]quinoline-3-carboxylate
CID 17016661
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
diethyl 4-(4-propoxyanilino)quinoline-3,6-dicarboxylate
CID 23794912
ethyl 6-chloro-4-propan-2-ylquinoline-3-carboxylate
CID 169258410

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate (CID 66715427) is ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N)cc1.
What is the InChIKey of ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate?
The InChIKey is NAZMBTHXECFPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-2-24-18(23)15-10-21-16-8-3-11(19)9-14(16)17(15)22-13-6-4-12(20)5-7-13/h3-10H,2,20H2,1H3,(H,21,22).
What are the key properties of ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate?
ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate has a molecular weight of 341.80 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate is sourced from PubChem (CID 66715427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).