4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid

C20H20N4O3 — CID 91309166

IUPAC4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid
SMILESCC1=NC(C)=C(C#N)C(c2cccc(C(=O)NCCCC(=O)O)c2)C1C#N
InChIInChI=1S/C20H20N4O3/c1-12-16(10-21)19(17(11-22)13(2)24-12)14-5-3-6-15(9-14)20(27)23-8-4-7-18(25)26/h3,5-6,9,16,19H,4,7-8H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyWBTLLLJKQQWJRB-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.78
Rot. Bonds6

About 4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid

4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid (PubChem CID 91309166) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid
PubChem CID91309166
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid
SMILESCC1=NC(C)=C(C#N)C(c2cccc(C(=O)NCCCC(=O)O)c2)C1C#N
InChIInChI=1S/C20H20N4O3/c1-12-16(10-21)19(17(11-22)13(2)24-12)14-5-3-6-15(9-14)20(27)23-8-4-7-18(25)26/h3,5-6,9,16,19H,4,7-8H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyWBTLLLJKQQWJRB-UHFFFAOYSA-N
XLogP2.78
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid with MolForge

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Related Compounds

3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 91613492
3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-N-(2-piperidin-4-ylethyl)benzamide
CID 91112447
N-(1-benzylpiperidin-4-yl)-3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzamide
CID 91540334
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354
4-[[3-(dimethylamino)benzoyl]amino]butanoic acid
CID 43089726
4-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]butanoic acid
CID 120513436
4-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752465
5-cyano-N-ethyl-4-[3-(ethylcarbamoyl)phenyl]-6-methyl-2-oxo-4,5-dihydropyrimidine-3-carboxamide
CID 90714043
N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124
4-[(3-amino-4-methylbenzoyl)amino]butanoic acid
CID 61158961
3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 69273702
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid (CID 91309166) is 4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid is CC1=NC(C)=C(C#N)C(c2cccc(C(=O)NCCCC(=O)O)c2)C1C#N.
What is the InChIKey of 4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid?
The InChIKey is WBTLLLJKQQWJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12-16(10-21)19(17(11-22)13(2)24-12)14-5-3-6-15(9-14)20(27)23-8-4-7-18(25)26/h3,5-6,9,16,19H,4,7-8H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid?
4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid has a molecular weight of 364.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 91309166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).