N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide

C21H25N3O5 — CID 110506641

IUPACN-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCCCCOc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C21H25N3O5/c1-3-5-6-13-29-19-12-7-16(14-20(19)28-4-2)15-22-23-21(25)17-8-10-18(11-9-17)24(26)27/h7-12,14-15H,3-6,13H2,1-2H3,(H,23,25)/b22-15+
InChIKeyHTOCNXAOZZHHAA-PXLXIMEGSA-N
MW399.45 g/mol
LogP4.33
Rot. Bonds11

About N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide

N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 110506641) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide
PubChem CID110506641
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCCCCOc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C21H25N3O5/c1-3-5-6-13-29-19-12-7-16(14-20(19)28-4-2)15-22-23-21(25)17-8-10-18(11-9-17)24(26)27/h7-12,14-15H,3-6,13H2,1-2H3,(H,23,25)/b22-15+
InChIKeyHTOCNXAOZZHHAA-PXLXIMEGSA-N
XLogP4.33
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509384
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506652
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 139070788
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
4-ethoxy-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]benzamide
CID 17373127
N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 127244219
4-amino-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 9071275
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]urea
CID 112538734

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide (CID 110506641) is N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide is CCCCCOc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OCC.
What is the InChIKey of N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is HTOCNXAOZZHHAA-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-5-6-13-29-19-12-7-16(14-20(19)28-4-2)15-22-23-21(25)17-8-10-18(11-9-17)24(26)27/h7-12,14-15H,3-6,13H2,1-2H3,(H,23,25)/b22-15+.
What are the key properties of N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide?
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide has a molecular weight of 399.45 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 110506641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).