4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid

C17H23Cl2N3O4 — CID 4860932

IUPAC4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESO=C(CC(NCCCN1CCOCC1)C(=O)O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2N3O4/c18-13-3-2-12(10-14(13)19)21-16(23)11-15(17(24)25)20-4-1-5-22-6-8-26-9-7-22/h2-3,10,15,20H,1,4-9,11H2,(H,21,23)(H,24,25)
InChIKeyNPPPEPZEZFYRAW-UHFFFAOYSA-N
MW404.29 g/mol
LogP2.09
Rot. Bonds9

About 4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid

4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (PubChem CID 4860932) has the molecular formula C17H23Cl2N3O4 and a molecular weight of 404.29 g/mol. Its IUPAC name is 4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
PubChem CID4860932
Molecular FormulaC17H23Cl2N3O4
Molecular Weight404.29 g/mol
Exact Mass403.11
IUPAC Name4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESO=C(CC(NCCCN1CCOCC1)C(=O)O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2N3O4/c18-13-3-2-12(10-14(13)19)21-16(23)11-15(17(24)25)20-4-1-5-22-6-8-26-9-7-22/h2-3,10,15,20H,1,4-9,11H2,(H,21,23)(H,24,25)
InChIKeyNPPPEPZEZFYRAW-UHFFFAOYSA-N
XLogP2.09
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 7422020
4-(2,5-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860933
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971
4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803523
(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
CID 7422237
(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 1277380
(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 7166204
(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591759
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3236231
4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 18858561
4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803574

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (CID 4860932) is 4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is O=C(CC(NCCCN1CCOCC1)C(=O)O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The InChIKey is NPPPEPZEZFYRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O4/c18-13-3-2-12(10-14(13)19)21-16(23)11-15(17(24)25)20-4-1-5-22-6-8-26-9-7-22/h2-3,10,15,20H,1,4-9,11H2,(H,21,23)(H,24,25).
What are the key properties of 4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid has a molecular weight of 404.29 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 4860932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).