(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide

C17H18N4O4 — CID 135830802

IUPAC(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
SMILESCc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C17H18N4O4/c1-11-3-5-14(6-4-11)19-12(2)17(23)20-18-10-13-9-15(21(24)25)7-8-16(13)22/h3-10,12,19,22H,1-2H3,(H,20,23)/b18-10-/t12-/m0/s1
InChIKeyJGISAJGBGGELBM-XACIZNRCSA-N
MW342.36 g/mol
LogP2.56
Rot. Bonds6

About (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide

(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide (PubChem CID 135830802) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
PubChem CID135830802
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
SMILESCc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C17H18N4O4/c1-11-3-5-14(6-4-11)19-12(2)17(23)20-18-10-13-9-15(21(24)25)7-8-16(13)22/h3-10,12,19,22H,1-2H3,(H,20,23)/b18-10-/t12-/m0/s1
InChIKeyJGISAJGBGGELBM-XACIZNRCSA-N
XLogP2.56
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-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
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 5072788
(2S)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135877850
(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720614
(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136851943
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
CID 135679122
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136897327
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 135619152
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 135745467

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide (CID 135830802) is (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide is Cc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The InChIKey is JGISAJGBGGELBM-XACIZNRCSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-11-3-5-14(6-4-11)19-12(2)17(23)20-18-10-13-9-15(21(24)25)7-8-16(13)22/h3-10,12,19,22H,1-2H3,(H,20,23)/b18-10-/t12-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide?
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide has a molecular weight of 342.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide is sourced from PubChem (CID 135830802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).