N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide

C25H24N4O6 — CID 5431738

IUPACN-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2)cc1OC
InChIInChI=1S/C25H24N4O6/c1-15-12-18(8-10-21(15)29(32)33)25(31)28-27-16(2)17-6-5-7-20(13-17)26-24(30)19-9-11-22(34-3)23(14-19)35-4/h5-14H,1-4H3,(H,26,30)(H,28,31)/b27-16+
InChIKeyFSCYRZQIXSFMOY-JVWAILMASA-N
MW476.49 g/mol
LogP4.33
Rot. Bonds8

About N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide

N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide (PubChem CID 5431738) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide
PubChem CID5431738
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC NameN-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2)cc1OC
InChIInChI=1S/C25H24N4O6/c1-15-12-18(8-10-21(15)29(32)33)25(31)28-27-16(2)17-6-5-7-20(13-17)26-24(30)19-9-11-22(34-3)23(14-19)35-4/h5-14H,1-4H3,(H,26,30)(H,28,31)/b27-16+
InChIKeyFSCYRZQIXSFMOY-JVWAILMASA-N
XLogP4.33
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide (CID 5431738) is N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide is COc1ccc(C(=O)Nc2cccc(/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2)cc1OC.
What is the InChIKey of N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide?
The InChIKey is FSCYRZQIXSFMOY-JVWAILMASA-N. The full InChI is InChI=1S/C25H24N4O6/c1-15-12-18(8-10-21(15)29(32)33)25(31)28-27-16(2)17-6-5-7-20(13-17)26-24(30)19-9-11-22(34-3)23(14-19)35-4/h5-14H,1-4H3,(H,26,30)(H,28,31)/b27-16+.
What are the key properties of N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide?
N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide has a molecular weight of 476.49 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 5431738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).