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

C23H21N3O5 — CID 110506601

IUPACN-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H21N3O5/c1-2-30-22-14-18(8-13-21(22)31-16-17-6-4-3-5-7-17)15-24-25-23(27)19-9-11-20(12-10-19)26(28)29/h3-15H,2,16H2,1H3,(H,25,27)/b24-15+
InChIKeyRSSUQDADZHRVAH-BUVRLJJBSA-N
MW419.44 g/mol
LogP4.34
Rot. Bonds9

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

N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 110506601) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
PubChem CID110506601
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC NameN-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H21N3O5/c1-2-30-22-14-18(8-13-21(22)31-16-17-6-4-3-5-7-17)15-24-25-23(27)19-9-11-20(12-10-19)26(28)29/h3-15H,2,16H2,1H3,(H,25,27)/b24-15+
InChIKeyRSSUQDADZHRVAH-BUVRLJJBSA-N
XLogP4.34
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.34
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

N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126328691
3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126326150
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 139070788
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 9359209
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 94831748
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506641
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 7332800
N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657887
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126273066
4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126038785

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide (CID 110506601) is N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide is CCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is RSSUQDADZHRVAH-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-2-30-22-14-18(8-13-21(22)31-16-17-6-4-3-5-7-17)15-24-25-23(27)19-9-11-20(12-10-19)26(28)29/h3-15H,2,16H2,1H3,(H,25,27)/b24-15+.
What are the key properties of N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide?
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide has a molecular weight of 419.44 g/mol, XLogP of 4.34, 9 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-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 110506601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).