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

C22H18BrN3O5 — CID 29146920

IUPAC2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccccc2Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18BrN3O5/c1-30-21-12-16(13-24-25-22(27)18-4-2-3-5-19(18)23)8-11-20(21)31-14-15-6-9-17(10-7-15)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13-
InChIKeyLNBRDKWMWQWCQP-CFRMEGHHSA-N
MW484.31 g/mol
LogP4.71
Rot. Bonds8

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

2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 29146920) has the molecular formula C22H18BrN3O5 and a molecular weight of 484.31 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID29146920
Molecular FormulaC22H18BrN3O5
Molecular Weight484.31 g/mol
Exact Mass483.04
IUPAC Name2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccccc2Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18BrN3O5/c1-30-21-12-16(13-24-25-22(27)18-4-2-3-5-19(18)23)8-11-20(21)31-14-15-6-9-17(10-7-15)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13-
InChIKeyLNBRDKWMWQWCQP-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

2-bromo-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4167953
2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245274
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126266681
2-methoxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-nitrobenzamide
CID 126264618
2,4-dimethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4218029
2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245239
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 74852654
3,5-dimethoxy-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6269606
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245257
3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327410

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 29146920) is 2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccccc2Br)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is LNBRDKWMWQWCQP-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H18BrN3O5/c1-30-21-12-16(13-24-25-22(27)18-4-2-3-5-19(18)23)8-11-20(21)31-14-15-6-9-17(10-7-15)26(28)29/h2-13H,14H2,1H3,(H,25,27)/b24-13-.
What are the key properties of 2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
2-bromo-N-[(Z)-[3-methoxy-4-[(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 2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 29146920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).