4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid

C16H22ClN3O4 — CID 3239384

IUPAC4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
SMILESO=C(CC(NCCN1CCOCC1)C(=O)O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O4/c17-12-2-1-3-13(10-12)19-15(21)11-14(16(22)23)18-4-5-20-6-8-24-9-7-20/h1-3,10,14,18H,4-9,11H2,(H,19,21)(H,22,23)
InChIKeyJBIXTTYEQVXTPI-UHFFFAOYSA-N
MW355.82 g/mol
LogP1.04
Rot. Bonds8

About 4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid

4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid (PubChem CID 3239384) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
PubChem CID3239384
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
SMILESO=C(CC(NCCN1CCOCC1)C(=O)O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O4/c17-12-2-1-3-13(10-12)19-15(21)11-14(16(22)23)18-4-5-20-6-8-24-9-7-20/h1-3,10,14,18H,4-9,11H2,(H,19,21)(H,22,23)
InChIKeyJBIXTTYEQVXTPI-UHFFFAOYSA-N
XLogP1.04
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid (CID 3239384) is 4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid is O=C(CC(NCCN1CCOCC1)C(=O)O)Nc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The InChIKey is JBIXTTYEQVXTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c17-12-2-1-3-13(10-12)19-15(21)11-14(16(22)23)18-4-5-20-6-8-24-9-7-20/h1-3,10,14,18H,4-9,11H2,(H,19,21)(H,22,23).
What are the key properties of 4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid has a molecular weight of 355.82 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3239384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).