2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid

C20H15N3O3 — CID 168522691

IUPAC2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid
SMILESCc1ccc2nc(-c3cccc(NC(=O)CC#N)c3)cc(C(=O)O)c2c1
InChIInChI=1S/C20H15N3O3/c1-12-5-6-17-15(9-12)16(20(25)26)11-18(23-17)13-3-2-4-14(10-13)22-19(24)7-8-21/h2-6,9-11H,7H2,1H3,(H,22,24)(H,25,26)
InChIKeyDCYYSYZRCUTXKI-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.76
Rot. Bonds4

About 2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid

2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid (PubChem CID 168522691) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid
PubChem CID168522691
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid
SMILESCc1ccc2nc(-c3cccc(NC(=O)CC#N)c3)cc(C(=O)O)c2c1
InChIInChI=1S/C20H15N3O3/c1-12-5-6-17-15(9-12)16(20(25)26)11-18(23-17)13-3-2-4-14(10-13)22-19(24)7-8-21/h2-6,9-11H,7H2,1H3,(H,22,24)(H,25,26)
InChIKeyDCYYSYZRCUTXKI-UHFFFAOYSA-N
XLogP3.76
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[3-(3-methylphenyl)phenyl]acetamide
CID 168520968
6-bromo-2-[3-(1,2,2-tricyanoethenylamino)phenyl]quinoline-4-carboxylic acid
CID 168608649
2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168639210
2-cyano-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 168520871
2-cyano-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108759716
2-cyano-N-(3-pyrimidin-2-ylphenyl)acetamide
CID 168521501
6-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
CID 842809
2-(4-acetamidophenyl)-N-(3-acetylphenyl)-6-methylquinoline-4-carboxamide
CID 46375355
2-cyano-N-[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]acetamide
CID 108922788
6-chloro-2-(3-methylphenyl)quinoline-4-carboxylic acid
CID 3348265
6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid
CID 168543505
6-methyl-N-(3-nitrophenyl)-2-phenylquinoline-4-carboxamide
CID 1122087

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid (CID 168522691) is 2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid is Cc1ccc2nc(-c3cccc(NC(=O)CC#N)c3)cc(C(=O)O)c2c1.
What is the InChIKey of 2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid?
The InChIKey is DCYYSYZRCUTXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-12-5-6-17-15(9-12)16(20(25)26)11-18(23-17)13-3-2-4-14(10-13)22-19(24)7-8-21/h2-6,9-11H,7H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid?
2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 168522691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).