4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide

C25H33N3O4 — CID 3896584

IUPAC4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)NN=Cc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H33N3O4/c1-3-4-5-6-7-8-9-10-17-32-23-15-13-22(14-16-23)25(29)27-26-19-21-12-11-20(2)24(18-21)28(30)31/h11-16,18-19H,3-10,17H2,1-2H3,(H,27,29)
InChIKeyCBIAJDQFFHICKF-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.19
Rot. Bonds14

About 4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide

4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 3896584) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide
PubChem CID3896584
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)NN=Cc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H33N3O4/c1-3-4-5-6-7-8-9-10-17-32-23-15-13-22(14-16-23)25(29)27-26-19-21-12-11-20(2)24(18-21)28(30)31/h11-16,18-19H,3-10,17H2,1-2H3,(H,27,29)
InChIKeyCBIAJDQFFHICKF-UHFFFAOYSA-N
XLogP6.19
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6009398
4-ethoxy-N-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136700737
4-ethoxy-N-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]benzamide
CID 9214766
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
N-[(4-bromophenyl)methylideneamino]-4-hexoxybenzamide
CID 4930486
3,4-dimethoxy-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9232133
4-hexoxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4930536
N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 3566459
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide
CID 137268508
4-decoxy-N-[(Z)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6274766
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
4-methoxy-N-[3-[2-[(4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3560480

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide (CID 3896584) is 4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide is CCCCCCCCCCOc1ccc(C(=O)NN=Cc2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is CBIAJDQFFHICKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-3-4-5-6-7-8-9-10-17-32-23-15-13-22(14-16-23)25(29)27-26-19-21-12-11-20(2)24(18-21)28(30)31/h11-16,18-19H,3-10,17H2,1-2H3,(H,27,29).
What are the key properties of 4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide?
4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 439.56 g/mol, XLogP of 6.19, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 3896584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).