ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate

C21H18ClN3O3 — CID 10294138

IUPACethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H18ClN3O3/c1-3-28-21(26)16-12-24-18-6-4-13(10-23)8-15(18)20(16)25-11-14-5-7-19(27-2)17(22)9-14/h4-9,12H,3,11H2,1-2H3,(H,24,25)
InChIKeyGREQKLKEXZQJPM-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.56
Rot. Bonds6

About ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate

ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate (PubChem CID 10294138) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate
PubChem CID10294138
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Nameethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H18ClN3O3/c1-3-28-21(26)16-12-24-18-6-4-13(10-23)8-15(18)20(16)25-11-14-5-7-19(27-2)17(22)9-14/h4-9,12H,3,11H2,1-2H3,(H,24,25)
InChIKeyGREQKLKEXZQJPM-UHFFFAOYSA-N
XLogP4.56
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate (CID 10294138) is ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C#N)cc2c1NCc1ccc(OC)c(Cl)c1.
What is the InChIKey of ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate?
The InChIKey is GREQKLKEXZQJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-3-28-21(26)16-12-24-18-6-4-13(10-23)8-15(18)20(16)25-11-14-5-7-19(27-2)17(22)9-14/h4-9,12H,3,11H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate?
ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate has a molecular weight of 395.85 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxylate is sourced from PubChem (CID 10294138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).