4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid

C20H20N2O3 — CID 122064188

IUPAC4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid
SMILESCC(=O)c1ccc(C#N)c(NC(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C20H20N2O3/c1-14(23)16-7-8-17(13-21)19(12-16)22-18(9-10-20(24)25)11-15-5-3-2-4-6-15/h2-8,12,18,22H,9-11H2,1H3,(H,24,25)
InChIKeyNYOMMXGXDFFYOQ-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.65
Rot. Bonds8

About 4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid

4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid (PubChem CID 122064188) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid
PubChem CID122064188
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid
SMILESCC(=O)c1ccc(C#N)c(NC(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C20H20N2O3/c1-14(23)16-7-8-17(13-21)19(12-16)22-18(9-10-20(24)25)11-15-5-3-2-4-6-15/h2-8,12,18,22H,9-11H2,1H3,(H,24,25)
InChIKeyNYOMMXGXDFFYOQ-UHFFFAOYSA-N
XLogP3.65
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-acetyl-2-nitroanilino)-5-phenylpentanoic acid
CID 122064278
4-[(4-acetylbenzoyl)amino]-5-phenylpentanoic acid
CID 120546799
4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile
CID 133465960
4-acetyl-2-[1-(2-methylphenyl)propan-2-ylamino]benzonitrile
CID 133456917
4-acetyl-2-[1-(2-fluorophenyl)propan-2-ylamino]benzonitrile
CID 133456691
4-[(5-cyanopyrazin-2-yl)amino]-5-phenylpentanoic acid
CID 122064321
4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile
CID 133457963
(4R)-5-phenyl-4-(propan-2-ylamino)pentanoic acid
CID 155468055
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088165
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 133458455

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid?
The IUPAC name of 4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid (CID 122064188) is 4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid.
What is the SMILES notation for 4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid?
The canonical SMILES for 4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid is CC(=O)c1ccc(C#N)c(NC(CCC(=O)O)Cc2ccccc2)c1.
What is the InChIKey of 4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid?
The InChIKey is NYOMMXGXDFFYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14(23)16-7-8-17(13-21)19(12-16)22-18(9-10-20(24)25)11-15-5-3-2-4-6-15/h2-8,12,18,22H,9-11H2,1H3,(H,24,25).
What are the key properties of 4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid?
4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid is sourced from PubChem (CID 122064188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).