N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide

C17H17N3O5 — CID 110509146

IUPACN-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H17N3O5/c1-11-4-6-13(7-5-11)17(21)19-18-10-12-8-14(20(22)23)16(25-3)15(9-12)24-2/h4-10H,1-3H3,(H,19,21)/b18-10-
InChIKeyYSPFJOJHIFTNLN-ZDLGFXPLSA-N
MW343.34 g/mol
LogP2.68
Rot. Bonds6

About N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide

N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide (PubChem CID 110509146) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
PubChem CID110509146
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H17N3O5/c1-11-4-6-13(7-5-11)17(21)19-18-10-12-8-14(20(22)23)16(25-3)15(9-12)24-2/h4-10H,1-3H3,(H,19,21)/b18-10-
InChIKeyYSPFJOJHIFTNLN-ZDLGFXPLSA-N
XLogP2.68
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 110505855
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514733
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 4613263
4-hydroxy-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110509401
4-fluoro-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090583
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175
3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135919
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522849
4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7129870
N-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 5430582

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide (CID 110509146) is N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide is COc1cc(/C=N\NC(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
The InChIKey is YSPFJOJHIFTNLN-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11-4-6-13(7-5-11)17(21)19-18-10-12-8-14(20(22)23)16(25-3)15(9-12)24-2/h4-10H,1-3H3,(H,19,21)/b18-10-.
What are the key properties of N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide?
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide has a molecular weight of 343.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 110509146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).