4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C22H18BrN3O5 — CID 126082904

IUPAC4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(Br)cc2)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18BrN3O5/c1-30-20-4-2-3-17(13-24-25-22(27)16-7-9-18(23)10-8-16)21(20)31-14-15-5-11-19(12-6-15)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyAKHJQGAZAJTFOV-ZMOGYAJESA-N
MW484.31 g/mol
LogP4.71
Rot. Bonds8

About 4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126082904) has the molecular formula C22H18BrN3O5 and a molecular weight of 484.31 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID126082904
Molecular FormulaC22H18BrN3O5
Molecular Weight484.31 g/mol
Exact Mass483.04
IUPAC Name4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(Br)cc2)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18BrN3O5/c1-30-20-4-2-3-17(13-24-25-22(27)16-7-9-18(23)10-8-16)21(20)31-14-15-5-11-19(12-6-15)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+
InChIKeyAKHJQGAZAJTFOV-ZMOGYAJESA-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-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 126095162
4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126346827
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506616
N-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-fluorobenzamide
CID 4174378
N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126329596
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]aniline
CID 126087402
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
CID 3988801
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3336064
4-amino-N-[(Z)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110514932
(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6113269
4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126082904) is 4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is COc1cccc(/C=N/NC(=O)c2ccc(Br)cc2)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is AKHJQGAZAJTFOV-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18BrN3O5/c1-30-20-4-2-3-17(13-24-25-22(27)16-7-9-18(23)10-8-16)21(20)31-14-15-5-11-19(12-6-15)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13+.
What are the key properties of 4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide 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 4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126082904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).