4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate

C16H16ClN3O3 — CID 4747240

IUPAC4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate
SMILESO=C(CC([NH2+]Cc1ccccn1)C(=O)[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c17-11-4-6-12(7-5-11)20-15(21)9-14(16(22)23)19-10-13-3-1-2-8-18-13/h1-8,14,19H,9-10H2,(H,20,21)(H,22,23)
InChIKeyQLSCPTZHXPFDFK-UHFFFAOYSA-N
MW333.78 g/mol
LogP-0.05
Rot. Bonds7

About 4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate

4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate (PubChem CID 4747240) 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-2-ylmethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate
PubChem CID4747240
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate
SMILESO=C(CC([NH2+]Cc1ccccn1)C(=O)[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c17-11-4-6-12(7-5-11)20-15(21)9-14(16(22)23)19-10-13-3-1-2-8-18-13/h1-8,14,19H,9-10H2,(H,20,21)(H,22,23)
InChIKeyQLSCPTZHXPFDFK-UHFFFAOYSA-N
XLogP-0.05
TPSA98.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(benzylazaniumyl)ethylazaniumyl]-4-(4-chloroanilino)-4-oxobutanoate
CID 7590998
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53369388
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-2-(benzylazaniumyl)-4-[4-(difluoromethoxy)anilino]-4-oxobutanoate
CID 7592646
N-(4-chlorophenyl)-2-[methylsulfonyl(pyridin-2-ylmethyl)amino]acetamide
CID 113151514
N-phenyl-2-pyridin-2-ylacetamide chloride
CID 21234777
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 7125627
(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
CID 2205408
1-N'-(4-chlorophenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976694
(4-chlorophenyl)methyl N-[4-(pyridin-2-ylmethyl)phenyl]carbamate
CID 171824793

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate?
The IUPAC name of 4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate (CID 4747240) is 4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate.
What is the SMILES notation for 4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate?
The canonical SMILES for 4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate is O=C(CC([NH2+]Cc1ccccn1)C(=O)[O-])Nc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate?
The InChIKey is QLSCPTZHXPFDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-11-4-6-12(7-5-11)20-15(21)9-14(16(22)23)19-10-13-3-1-2-8-18-13/h1-8,14,19H,9-10H2,(H,20,21)(H,22,23).
What are the key properties of 4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate?
4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate has a molecular weight of 333.78 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate is sourced from PubChem (CID 4747240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).