3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid

C21H18ClN3O3 — CID 22601640

IUPAC3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
SMILESCOc1ccc(CNc2c(CCC(=O)O)cnc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C21H18ClN3O3/c1-28-19-6-3-14(9-17(19)22)11-25-21-15(4-7-20(26)27)12-24-18-5-2-13(10-23)8-16(18)21/h2-3,5-6,8-9,12H,4,7,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyJJGGCRMMCGHOIB-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.40
Rot. Bonds7

About 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid

3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid (PubChem CID 22601640) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
PubChem CID22601640
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
SMILESCOc1ccc(CNc2c(CCC(=O)O)cnc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C21H18ClN3O3/c1-28-19-6-3-14(9-17(19)22)11-25-21-15(4-7-20(26)27)12-24-18-5-2-13(10-23)8-16(18)21/h2-3,5-6,8-9,12H,4,7,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyJJGGCRMMCGHOIB-UHFFFAOYSA-N
XLogP4.40
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid with MolForge

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile
CID 22601561
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile
CID 22601654
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile
CID 21082114
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
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
CID 22601531
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-[2-(2-hydroxyethoxy)ethyl]quinoline-3-carboxamide
CID 22601552
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile
CID 70009916
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid
CID 21183949
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
CID 22601621
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
CID 59625221
ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate
CID 89360155

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid (CID 22601640) is 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid is COc1ccc(CNc2c(CCC(=O)O)cnc3ccc(C#N)cc23)cc1Cl.
What is the InChIKey of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid?
The InChIKey is JJGGCRMMCGHOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-28-19-6-3-14(9-17(19)22)11-25-21-15(4-7-20(26)27)12-24-18-5-2-13(10-23)8-16(18)21/h2-3,5-6,8-9,12H,4,7,11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid?
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid has a molecular weight of 395.85 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid is sourced from PubChem (CID 22601640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).