4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid

C19H29N3O5 — CID 16803523

IUPAC4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CC(NCCCN2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C19H29N3O5/c1-2-27-16-6-4-15(5-7-16)21-18(23)14-17(19(24)25)20-8-3-9-22-10-12-26-13-11-22/h4-7,17,20H,2-3,8-14H2,1H3,(H,21,23)(H,24,25)
InChIKeyATORNAXBLPNBHB-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.18
Rot. Bonds11

About 4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid

4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (PubChem CID 16803523) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
PubChem CID16803523
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CC(NCCCN2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C19H29N3O5/c1-2-27-16-6-4-15(5-7-16)21-18(23)14-17(19(24)25)20-8-3-9-22-10-12-26-13-11-22/h4-7,17,20H,2-3,8-14H2,1H3,(H,21,23)(H,24,25)
InChIKeyATORNAXBLPNBHB-UHFFFAOYSA-N
XLogP1.18
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-hydroxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 7422020
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971
4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803574
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 3360115
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
CID 7422237
4-(2,5-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860933
(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 1277380
4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 18858561
1-N'-(4-ethoxyphenyl)-1-N-(2-morpholin-4-ylethyl)cyclopropane-1,1-dicarboxamide
CID 108973678
N'-[(4-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 125145042

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (CID 16803523) is 4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is CCOc1ccc(NC(=O)CC(NCCCN2CCOCC2)C(=O)O)cc1.
What is the InChIKey of 4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The InChIKey is ATORNAXBLPNBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-2-27-16-6-4-15(5-7-16)21-18(23)14-17(19(24)25)20-8-3-9-22-10-12-26-13-11-22/h4-7,17,20H,2-3,8-14H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid has a molecular weight of 379.46 g/mol, XLogP of 1.18, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 16803523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).