N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide

C17H17N5O6 — CID 5072788

IUPACN-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
SMILESCc1ccc(NC(C)C(=O)NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C17H17N5O6/c1-10-3-5-13(6-4-10)19-11(2)17(24)20-18-9-12-7-14(21(25)26)8-15(16(12)23)22(27)28/h3-9,11,19,23H,1-2H3,(H,20,24)
InChIKeyKQJQYAWLIRFUEE-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.47
Rot. Bonds7

About N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide

N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide (PubChem CID 5072788) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
PubChem CID5072788
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC NameN-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
SMILESCc1ccc(NC(C)C(=O)NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C17H17N5O6/c1-10-3-5-13(6-4-10)19-11(2)17(24)20-18-9-12-7-14(21(25)26)8-15(16(12)23)22(27)28/h3-9,11,19,23H,1-2H3,(H,20,24)
InChIKeyKQJQYAWLIRFUEE-UHFFFAOYSA-N
XLogP2.47
TPSA160.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

(2S)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135877850
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135830802
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957570
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136897327
(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 137207087
2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135957595
(2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 137206870
2-(2,4-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135644095
(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136718670
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 136919359
1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
CID 135403951
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The IUPAC name of N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide (CID 5072788) is N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide.
What is the SMILES notation for N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The canonical SMILES for N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide is Cc1ccc(NC(C)C(=O)NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The InChIKey is KQJQYAWLIRFUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c1-10-3-5-13(6-4-10)19-11(2)17(24)20-18-9-12-7-14(21(25)26)8-15(16(12)23)22(27)28/h3-9,11,19,23H,1-2H3,(H,20,24).
What are the key properties of N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide?
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide has a molecular weight of 387.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide is sourced from PubChem (CID 5072788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).