N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide

C22H17Br3N2O2 — CID 98050402

IUPACN-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/N=C\c1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C22H17Br3N2O2/c1-14-4-2-3-5-18(14)22(28)27-26-12-16-10-19(24)21(20(25)11-16)29-13-15-6-8-17(23)9-7-15/h2-12H,13H2,1H3,(H,27,28)/b26-12-
InChIKeyLWKXOUFHEUPGGE-ZRGSRPPYSA-N
MW581.10 g/mol
LogP6.63
Rot. Bonds6

About N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide

N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide (PubChem CID 98050402) has the molecular formula C22H17Br3N2O2 and a molecular weight of 581.10 g/mol. Its IUPAC name is N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
PubChem CID98050402
Molecular FormulaC22H17Br3N2O2
Molecular Weight581.10 g/mol
Exact Mass577.88
IUPAC NameN-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/N=C\c1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C22H17Br3N2O2/c1-14-4-2-3-5-18(14)22(28)27-26-12-16-10-19(24)21(20(25)11-16)29-13-15-6-8-17(23)9-7-15/h2-12H,13H2,1H3,(H,27,28)/b26-12-
InChIKeyLWKXOUFHEUPGGE-ZRGSRPPYSA-N
XLogP6.63
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.10
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060893
N-[(Z)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 126372815
N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 21370338
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19060897
2-(4-bromophenyl)-N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98050540
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376797
N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylbenzamide
CID 19061174
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 3997670
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060863
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19060851
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378284

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?
The IUPAC name of N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide (CID 98050402) is N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide.
What is the SMILES notation for N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?
The canonical SMILES for N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide is Cc1ccccc1C(=O)N/N=C\c1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?
The InChIKey is LWKXOUFHEUPGGE-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H17Br3N2O2/c1-14-4-2-3-5-18(14)22(28)27-26-12-16-10-19(24)21(20(25)11-16)29-13-15-6-8-17(23)9-7-15/h2-12H,13H2,1H3,(H,27,28)/b26-12-.
What are the key properties of N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?
N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide has a molecular weight of 581.10 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 98050402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).