4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

C16H16ClN3O3 — CID 4278210

IUPAC4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c17-12-3-5-13(6-4-12)20-15(21)8-14(16(22)23)19-10-11-2-1-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,21)(H,22,23)
InChIKeyBYQOJGOKZIKXMJ-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.31
Rot. Bonds7

About 4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 4278210) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID4278210
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c17-12-3-5-13(6-4-12)20-15(21)8-14(16(22)23)19-10-11-2-1-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,21)(H,22,23)
InChIKeyBYQOJGOKZIKXMJ-UHFFFAOYSA-N
XLogP2.31
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-(4-chloroanilino)-4-oxo-3-(pyridin-3-ylmethylamino)butanoic acid
CID 945429
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 18858332
4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 4860913
(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592971
(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 748918
(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592387
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
N'-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2244301
4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4259090
4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid
CID 6852100
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 4278210) is 4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is O=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is BYQOJGOKZIKXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-12-3-5-13(6-4-12)20-15(21)8-14(16(22)23)19-10-11-2-1-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,21)(H,22,23).
What are the key properties of 4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 333.78 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 4278210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).