4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid

C19H28N4O7 — CID 16803574

IUPAC4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CC(NCCCN2CCOCC2)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H28N4O7/c1-2-30-14-4-5-15(17(12-14)23(27)28)21-18(24)13-16(19(25)26)20-6-3-7-22-8-10-29-11-9-22/h4-5,12,16,20H,2-3,6-11,13H2,1H3,(H,21,24)(H,25,26)
InChIKeyMAVJQEPYOIDNOM-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.09
Rot. Bonds12

About 4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid

4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (PubChem CID 16803574) has the molecular formula C19H28N4O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
PubChem CID16803574
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)CC(NCCCN2CCOCC2)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H28N4O7/c1-2-30-14-4-5-15(17(12-14)23(27)28)21-18(24)13-16(19(25)26)20-6-3-7-22-8-10-29-11-9-22/h4-5,12,16,20H,2-3,6-11,13H2,1H3,(H,21,24)(H,25,26)
InChIKeyMAVJQEPYOIDNOM-UHFFFAOYSA-N
XLogP1.09
TPSA143.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18886242
4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803523
4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 18858561
(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 95091696
(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7592630
4-(2,5-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860933
(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
CID 7422237
2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 18886251
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
(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-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (CID 16803574) is 4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is CCOc1ccc(NC(=O)CC(NCCCN2CCOCC2)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The InChIKey is MAVJQEPYOIDNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7/c1-2-30-14-4-5-15(17(12-14)23(27)28)21-18(24)13-16(19(25)26)20-6-3-7-22-8-10-29-11-9-22/h4-5,12,16,20H,2-3,6-11,13H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid has a molecular weight of 424.45 g/mol, XLogP of 1.09, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 16803574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).