N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide

C22H18BrN3O5 — CID 94831738

IUPACN-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H18BrN3O5/c1-30-20-12-16(11-18(23)21(20)31-14-15-7-3-2-4-8-15)13-24-25-22(27)17-9-5-6-10-19(17)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13-
InChIKeyTWOQONZLYFPFBH-CFRMEGHHSA-N
MW484.31 g/mol
LogP4.71
Rot. Bonds8

About N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide

N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide (PubChem CID 94831738) has the molecular formula C22H18BrN3O5 and a molecular weight of 484.31 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
PubChem CID94831738
Molecular FormulaC22H18BrN3O5
Molecular Weight484.31 g/mol
Exact Mass483.04
IUPAC NameN-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H18BrN3O5/c1-30-20-12-16(11-18(23)21(20)31-14-15-7-3-2-4-8-15)13-24-25-22(27)17-9-5-6-10-19(17)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13-
InChIKeyTWOQONZLYFPFBH-CFRMEGHHSA-N
XLogP4.71
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 54.71
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-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657742
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
4-hydroxy-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110509401
2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245274
2-amino-N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110512033
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 94831748
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657835
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376797
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657832
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide?
The IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide (CID 94831738) is N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide is COc1cc(/C=N\NC(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide?
The InChIKey is TWOQONZLYFPFBH-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H18BrN3O5/c1-30-20-12-16(11-18(23)21(20)31-14-15-7-3-2-4-8-15)13-24-25-22(27)17-9-5-6-10-19(17)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13-.
What are the key properties of N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide?
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide has a molecular weight of 484.31 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide is sourced from PubChem (CID 94831738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).