4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid

C21H18ClN3O3 — CID 22601621

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
SMILESCCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)O)cnc12
InChIInChI=1S/C21H18ClN3O3/c1-3-14-6-13(9-23)7-15-19(14)25-11-16(21(26)27)20(15)24-10-12-4-5-18(28-2)17(22)8-12/h4-8,11H,3,10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyYGVLVWHYHSNAGG-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.64
Rot. Bonds6

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid

4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid (PubChem CID 22601621) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
PubChem CID22601621
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
SMILESCCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)O)cnc12
InChIInChI=1S/C21H18ClN3O3/c1-3-14-6-13(9-23)7-15-19(14)25-11-16(21(26)27)20(15)24-10-12-4-5-18(28-2)17(22)8-12/h4-8,11H,3,10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyYGVLVWHYHSNAGG-UHFFFAOYSA-N
XLogP4.64
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid with MolForge

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinoline-6-carbonitrile
CID 70009494
ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-cyclopropylquinoline-3-carboxylate
CID 46841873
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-8-ethylquinoline-6-carbonitrile
CID 10140799
ethyl 6-cyano-8-ethyl-4-[(3,4,5-trimethoxyphenyl)methylamino]quinoline-3-carboxylate
CID 70010272
8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile
CID 70009015
N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide
CID 22601604
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
CID 22601640
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
CID 22601531
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
CID 171346719
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-[2-(2-hydroxyethoxy)ethyl]quinoline-3-carboxamide
CID 22601552
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
CID 59625221

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid (CID 22601621) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid is CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)O)cnc12.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid?
The InChIKey is YGVLVWHYHSNAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-3-14-6-13(9-23)7-15-19(14)25-11-16(21(26)27)20(15)24-10-12-4-5-18(28-2)17(22)8-12/h4-8,11H,3,10H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid?
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid has a molecular weight of 395.85 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid is sourced from PubChem (CID 22601621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).