4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid

C17H25N3O6 — CID 18886242

IUPAC4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCNC(CC(=O)Nc1ccc(OCC)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H25N3O6/c1-3-5-6-9-18-14(17(22)23)11-16(21)19-13-8-7-12(26-4-2)10-15(13)20(24)25/h7-8,10,14,18H,3-6,9,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeySCZYAJPUURRHJW-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.56
Rot. Bonds12

About 4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid

4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid (PubChem CID 18886242) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
PubChem CID18886242
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCNC(CC(=O)Nc1ccc(OCC)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H25N3O6/c1-3-5-6-9-18-14(17(22)23)11-16(21)19-13-8-7-12(26-4-2)10-15(13)20(24)25/h7-8,10,14,18H,3-6,9,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeySCZYAJPUURRHJW-UHFFFAOYSA-N
XLogP2.56
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(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-(4-ethoxy-2-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 16803574
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 18886251
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 119913604
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid?
The IUPAC name of 4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid (CID 18886242) is 4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid.
What is the SMILES notation for 4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid?
The canonical SMILES for 4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid is CCCCCNC(CC(=O)Nc1ccc(OCC)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid?
The InChIKey is SCZYAJPUURRHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-3-5-6-9-18-14(17(22)23)11-16(21)19-13-8-7-12(26-4-2)10-15(13)20(24)25/h7-8,10,14,18H,3-6,9,11H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid?
4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid has a molecular weight of 367.40 g/mol, XLogP of 2.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid is sourced from PubChem (CID 18886242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).