N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide

C17H17ClN4O5 — CID 135957570

IUPACN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
SMILESCOc1ccc(NC(C)C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C17H17ClN4O5/c1-10(20-13-3-5-14(27-2)6-4-13)17(24)21-19-9-11-7-12(18)8-15(16(11)23)22(25)26/h3-10,20,23H,1-2H3,(H,21,24)/b19-9+
InChIKeyJPWBOVLKZOXINZ-DJKKODMXSA-N
MW392.80 g/mol
LogP2.91
Rot. Bonds7

About N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide

N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide (PubChem CID 135957570) has the molecular formula C17H17ClN4O5 and a molecular weight of 392.80 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
PubChem CID135957570
Molecular FormulaC17H17ClN4O5
Molecular Weight392.80 g/mol
Exact Mass392.09
IUPAC NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
SMILESCOc1ccc(NC(C)C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C17H17ClN4O5/c1-10(20-13-3-5-14(27-2)6-4-13)17(24)21-19-9-11-7-12(18)8-15(16(11)23)22(25)26/h3-10,20,23H,1-2H3,(H,21,24)/b19-9+
InChIKeyJPWBOVLKZOXINZ-DJKKODMXSA-N
XLogP2.91
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', '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

(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136718670
(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 136720633
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
N-[(2-chlorophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5001692
(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750371
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135679505
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135782070
(2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750369
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5055270
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957637

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide (CID 135957570) is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide is COc1ccc(NC(C)C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
The InChIKey is JPWBOVLKZOXINZ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H17ClN4O5/c1-10(20-13-3-5-14(27-2)6-4-13)17(24)21-19-9-11-7-12(18)8-15(16(11)23)22(25)26/h3-10,20,23H,1-2H3,(H,21,24)/b19-9+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide has a molecular weight of 392.80 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide is sourced from PubChem (CID 135957570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).