N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide

C26H26N4O6 — CID 5206383

IUPACN'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H26N4O6/c1-2-35-24-16-20(10-13-23(24)36-18-19-8-11-22(12-9-19)30(33)34)17-27-29-26(32)15-14-25(31)28-21-6-4-3-5-7-21/h3-13,16-17H,2,14-15,18H2,1H3,(H,28,31)(H,29,32)
InChIKeyVMKJSNWJMDTJIK-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.44
Rot. Bonds12

About N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide

N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide (PubChem CID 5206383) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
PubChem CID5206383
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC NameN'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H26N4O6/c1-2-35-24-16-20(10-13-23(24)36-18-19-8-11-22(12-9-19)30(33)34)17-27-29-26(32)15-14-25(31)28-21-6-4-3-5-7-21/h3-13,16-17H,2,14-15,18H2,1H3,(H,28,31)(H,29,32)
InChIKeyVMKJSNWJMDTJIK-UHFFFAOYSA-N
XLogP4.44
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.44
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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Related Compounds

N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4527998
N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5187387
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 4571378
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
methyl 2-[4-[[(4-anilino-4-oxobutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 3460945
N-[2-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 3477141
2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126368290
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126328691
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 41270230
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 3367862

Frequently Asked Questions

What is the IUPAC name of N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
The IUPAC name of N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide (CID 5206383) is N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide.
What is the SMILES notation for N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
The canonical SMILES for N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
The InChIKey is VMKJSNWJMDTJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-2-35-24-16-20(10-13-23(24)36-18-19-8-11-22(12-9-19)30(33)34)17-27-29-26(32)15-14-25(31)28-21-6-4-3-5-7-21/h3-13,16-17H,2,14-15,18H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide?
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide has a molecular weight of 490.52 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide is sourced from PubChem (CID 5206383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).