5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid

C18H18ClNO3 — CID 2826171

IUPAC5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
SMILESCc1ccc(NC(=O)CC(CC(=O)O)c2ccccc2)cc1Cl
InChIInChI=1S/C18H18ClNO3/c1-12-7-8-15(11-16(12)19)20-17(21)9-14(10-18(22)23)13-5-3-2-4-6-13/h2-8,11,14H,9-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyHGAMMGVTTJXLNF-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.24
Rot. Bonds6

About 5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid

5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid (PubChem CID 2826171) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
PubChem CID2826171
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
SMILESCc1ccc(NC(=O)CC(CC(=O)O)c2ccccc2)cc1Cl
InChIInChI=1S/C18H18ClNO3/c1-12-7-8-15(11-16(12)19)20-17(21)9-14(10-18(22)23)13-5-3-2-4-6-13/h2-8,11,14H,9-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyHGAMMGVTTJXLNF-UHFFFAOYSA-N
XLogP4.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide
CID 142061710
(3R)-3-acetamido-N-(3-chloro-4-methylphenyl)-3-phenylpropanamide
CID 2665891
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
N-(3-chloro-4-methylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 60615922
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
(3R)-N-benzyl-N'-(3-chloro-4-methylphenyl)-3-methylpentanediamide
CID 7321085
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate
CID 57206014
N-(3-chloro-4-methylphenyl)-3-(ethylamino)butanamide
CID 60663237
N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
2-(2-aminophenyl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 6486794

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid (CID 2826171) is 5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid is Cc1ccc(NC(=O)CC(CC(=O)O)c2ccccc2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid?
The InChIKey is HGAMMGVTTJXLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12-7-8-15(11-16(12)19)20-17(21)9-14(10-18(22)23)13-5-3-2-4-6-13/h2-8,11,14H,9-10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid?
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid has a molecular weight of 331.80 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 2826171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).