2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid

C17H25N3O6 — CID 18858519

IUPAC2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
SMILESCCCCCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)C(=O)O
InChIInChI=1S/C17H25N3O6/c1-3-4-5-6-9-18-14(17(22)23)11-16(21)19-13-10-12(20(24)25)7-8-15(13)26-2/h7-8,10,14,18H,3-6,9,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyVQROIAWKZJELTD-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.56
Rot. Bonds12

About 2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid

2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid (PubChem CID 18858519) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
PubChem CID18858519
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
SMILESCCCCCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)C(=O)O
InChIInChI=1S/C17H25N3O6/c1-3-4-5-6-9-18-14(17(22)23)11-16(21)19-13-10-12(20(24)25)7-8-15(13)26-2/h7-8,10,14,18H,3-6,9,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyVQROIAWKZJELTD-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

4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858514
2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858530
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 40500047
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 18858284
4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
CID 18858510
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481
4-(2,5-dimethoxyanilino)-4-oxo-2-(propylamino)butanoic acid
CID 3381137
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 18858561
4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 66491276

Frequently Asked Questions

What is the IUPAC name of 2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid (CID 18858519) is 2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid is CCCCCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)C(=O)O.
What is the InChIKey of 2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The InChIKey is VQROIAWKZJELTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-3-4-5-6-9-18-14(17(22)23)11-16(21)19-13-10-12(20(24)25)7-8-15(13)26-2/h7-8,10,14,18H,3-6,9,11H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic 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 2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18858519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).