4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid

C17H24ClN3O4 — CID 3236944

IUPAC4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCCN2CCOCC2)C(=O)O)cc1Cl
InChIInChI=1S/C17H24ClN3O4/c1-12-2-3-13(10-14(12)18)20-16(22)11-15(17(23)24)19-4-5-21-6-8-25-9-7-21/h2-3,10,15,19H,4-9,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyALJAKCVTBQUEAO-UHFFFAOYSA-N
MW369.85 g/mol
LogP1.35
Rot. Bonds8

About 4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid

4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid (PubChem CID 3236944) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is 4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
PubChem CID3236944
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(NCCN2CCOCC2)C(=O)O)cc1Cl
InChIInChI=1S/C17H24ClN3O4/c1-12-2-3-13(10-14(12)18)20-16(22)11-15(17(23)24)19-4-5-21-6-8-25-9-7-21/h2-3,10,15,19H,4-9,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyALJAKCVTBQUEAO-UHFFFAOYSA-N
XLogP1.35
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid (CID 3236944) is 4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid is Cc1ccc(NC(=O)CC(NCCN2CCOCC2)C(=O)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The InChIKey is ALJAKCVTBQUEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-12-2-3-13(10-14(12)18)20-16(22)11-15(17(23)24)19-4-5-21-6-8-25-9-7-21/h2-3,10,15,19H,4-9,11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid has a molecular weight of 369.85 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3236944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).