4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid

C14H17ClN2O4 — CID 2957563

IUPAC4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O4/c15-10-1-3-11(4-2-10)16-13(18)9-12(14(19)20)17-5-7-21-8-6-17/h1-4,12H,5-9H2,(H,16,18)(H,19,20)
InChIKeyLMXOVKJTSRJKPB-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.45
Rot. Bonds5

About 4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid

4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid (PubChem CID 2957563) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid
PubChem CID2957563
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O4/c15-10-1-3-11(4-2-10)16-13(18)9-12(14(19)20)17-5-7-21-8-6-17/h1-4,12H,5-9H2,(H,16,18)(H,19,20)
InChIKeyLMXOVKJTSRJKPB-UHFFFAOYSA-N
XLogP1.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-Chloro-phenyl)-3-morpholin-4-yl-propionamide
CID 24746939
Ethyl 6-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-5-oxothiomorpholine-3-carboxylate
CID 581637
Ethyl 1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
[1-(4-Chloro-phenylcarbamoyl)-3-oxo-piperazin-2-yl]-acetic acid methyl ester
CID 2951196
4-(2,4-Dichloroanilino)-2-{[2-(diethylamino)ethyl]amino}-4-oxobutanoic acid
CID 4860891
N-(5-chloro-2-methylphenyl)-2-(4-ethyl-2-oxomorpholin-3-yl)acetamide
CID 16457356
3-(Azepan-1-yl)-4-[(4-chlorophenyl)amino]-4-oxobutanoic acid
CID 3161134
4-[(4-Morpholin-4-ylphenyl)amino]-4-oxobutanoic acid
CID 3245854
N-(4-chlorophenyl)-3-morpholin-4-ylpropanamide
CID 567618
N~4~-(3-chloro-4-methylphenyl)-N~2~-(2-morpholin-4-ylethyl)asparagine
CID 3236944
4-(3-Chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3239384
Ethyl 2-{1-[(4-chloroanilino)carbonyl]-3-oxo-2-piperazinyl}acetate
CID 4368726

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid (CID 2957563) is 4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid is O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid?
The InChIKey is LMXOVKJTSRJKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-10-1-3-11(4-2-10)16-13(18)9-12(14(19)20)17-5-7-21-8-6-17/h1-4,12H,5-9H2,(H,16,18)(H,19,20).
What are the key properties of 4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid?
4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid has a molecular weight of 312.75 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid is sourced from PubChem (CID 2957563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).