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

C18H26N4O7 — CID 18858561

IUPAC4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CC(NCCCN1CCOCC1)C(=O)O
InChIInChI=1S/C18H26N4O7/c1-28-16-11-13(22(26)27)3-4-14(16)20-17(23)12-15(18(24)25)19-5-2-6-21-7-9-29-10-8-21/h3-4,11,15,19H,2,5-10,12H2,1H3,(H,20,23)(H,24,25)
InChIKeyWMZQZQPBOHVSNZ-UHFFFAOYSA-N
MW410.43 g/mol
LogP0.70
Rot. Bonds11

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

4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (PubChem CID 18858561) has the molecular formula C18H26N4O7 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
PubChem CID18858561
Molecular FormulaC18H26N4O7
Molecular Weight410.43 g/mol
Exact Mass410.18
IUPAC Name4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CC(NCCCN1CCOCC1)C(=O)O
InChIInChI=1S/C18H26N4O7/c1-28-16-11-13(22(26)27)3-4-14(16)20-17(23)12-15(18(24)25)19-5-2-6-21-7-9-29-10-8-21/h3-4,11,15,19H,2,5-10,12H2,1H3,(H,20,23)(H,24,25)
InChIKeyWMZQZQPBOHVSNZ-UHFFFAOYSA-N
XLogP0.70
TPSA143.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.70
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'}

Analyze 4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803574
(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 7166204
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
2-(furan-2-ylmethylamino)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoic acid
CID 18858543
N'-(2-methoxy-5-nitrophenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 108518532
(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
CID 7422237
(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
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 40500047
4-(4-ethoxyanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803523
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
N-(2-methoxy-4-nitrophenyl)-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetamide
CID 8711481

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid (CID 18858561) is 4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is COc1cc([N+](=O)[O-])ccc1NC(=O)CC(NCCCN1CCOCC1)C(=O)O.
What is the InChIKey of 4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
The InChIKey is WMZQZQPBOHVSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7/c1-28-16-11-13(22(26)27)3-4-14(16)20-17(23)12-15(18(24)25)19-5-2-6-21-7-9-29-10-8-21/h3-4,11,15,19H,2,5-10,12H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid?
4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid has a molecular weight of 410.43 g/mol, XLogP of 0.70, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18858561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).