N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide

C23H20BrN3O6 — CID 126266681

IUPACN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2cc([N+](=O)[O-])ccc2OC)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H20BrN3O6/c1-31-20-10-8-18(27(29)30)12-19(20)23(28)26-25-13-16-5-9-21(22(11-16)32-2)33-14-15-3-6-17(24)7-4-15/h3-13H,14H2,1-2H3,(H,26,28)/b25-13-
InChIKeyRIEGKCAYKGADAH-MXAYSNPKSA-N
MW514.33 g/mol
LogP4.72
Rot. Bonds9

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide (PubChem CID 126266681) has the molecular formula C23H20BrN3O6 and a molecular weight of 514.33 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide
PubChem CID126266681
Molecular FormulaC23H20BrN3O6
Molecular Weight514.33 g/mol
Exact Mass513.05
IUPAC NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2cc([N+](=O)[O-])ccc2OC)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H20BrN3O6/c1-31-20-10-8-18(27(29)30)12-19(20)23(28)26-25-13-16-5-9-21(22(11-16)32-2)33-14-15-3-6-17(24)7-4-15/h3-13H,14H2,1-2H3,(H,26,28)/b25-13-
InChIKeyRIEGKCAYKGADAH-MXAYSNPKSA-N
XLogP4.72
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
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

2-methoxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-nitrobenzamide
CID 126264618
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126274749
2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146920
2,4-dimethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4218029
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 74852654
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
3,5-dimethoxy-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6269606
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2,4-dimethoxybenzamide
CID 6289868
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 3367862
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]furan-2-carboxamide
CID 21370277

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide (CID 126266681) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide is COc1cc(/C=N\NC(=O)c2cc([N+](=O)[O-])ccc2OC)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide?
The InChIKey is RIEGKCAYKGADAH-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H20BrN3O6/c1-31-20-10-8-18(27(29)30)12-19(20)23(28)26-25-13-16-5-9-21(22(11-16)32-2)33-14-15-3-6-17(24)7-4-15/h3-13H,14H2,1-2H3,(H,26,28)/b25-13-.
What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide?
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide has a molecular weight of 514.33 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 126266681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).