3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid

C19H19ClN2O2 — CID 143974855

IUPAC3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid
SMILESCc1ccc(C#N)cc1NCCC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O2/c1-13-2-3-14(12-21)10-18(13)22-9-8-16(11-19(23)24)15-4-6-17(20)7-5-15/h2-7,10,16,22H,8-9,11H2,1H3,(H,23,24)
InChIKeyATSDGCJNNMMALT-UHFFFAOYSA-N
MW342.83 g/mol
LogP4.58
Rot. Bonds7

About 3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid

3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid (PubChem CID 143974855) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid
PubChem CID143974855
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid
SMILESCc1ccc(C#N)cc1NCCC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O2/c1-13-2-3-14(12-21)10-18(13)22-9-8-16(11-19(23)24)15-4-6-17(20)7-5-15/h2-7,10,16,22H,8-9,11H2,1H3,(H,23,24)
InChIKeyATSDGCJNNMMALT-UHFFFAOYSA-N
XLogP4.58
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(5-cyano-2-methylanilino)propanoic acid
CID 103248485
2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
CID 64582875
3-(4-chlorophenyl)-4-cyanobutanoic acid
CID 83708650
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62104481
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
2-(5-cyano-2-methylanilino)-N-(3-methylbutyl)acetamide
CID 47475199
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
1-(5-cyano-2-methylphenyl)-3-(2,5-dichlorophenyl)urea
CID 62105248
4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349
4-methyl-3-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 63476911
N-(5-cyano-2-methylphenyl)-2,2-dimethylbutanamide
CID 62678428

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid (CID 143974855) is 3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid is Cc1ccc(C#N)cc1NCCC(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid?
The InChIKey is ATSDGCJNNMMALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-13-2-3-14(12-21)10-18(13)22-9-8-16(11-19(23)24)15-4-6-17(20)7-5-15/h2-7,10,16,22H,8-9,11H2,1H3,(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid?
3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid has a molecular weight of 342.83 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid is sourced from PubChem (CID 143974855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).