N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide

C26H25Br2N3O4 — CID 126014183

IUPACN-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C26H25Br2N3O4/c1-4-34-23-13-18(14-29-31-26(33)19-8-6-5-7-9-19)12-21(28)25(23)35-15-24(32)30-22-11-17(3)16(2)10-20(22)27/h5-14H,4,15H2,1-3H3,(H,30,32)(H,31,33)/b29-14+
InChIKeyPMRHWARCOORLEL-IPPBACCNSA-N
MW603.31 g/mol
LogP6.01
Rot. Bonds9

About N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide

N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide (PubChem CID 126014183) has the molecular formula C26H25Br2N3O4 and a molecular weight of 603.31 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
PubChem CID126014183
Molecular FormulaC26H25Br2N3O4
Molecular Weight603.31 g/mol
Exact Mass601.02
IUPAC NameN-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C26H25Br2N3O4/c1-4-34-23-13-18(14-29-31-26(33)19-8-6-5-7-9-19)12-21(28)25(23)35-15-24(32)30-22-11-17(3)16(2)10-20(22)27/h5-14H,4,15H2,1-3H3,(H,30,32)(H,31,33)/b29-14+
InChIKeyPMRHWARCOORLEL-IPPBACCNSA-N
XLogP6.01
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.31
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126254136
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126260711
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 4257932
N-(2-bromo-4,5-dimethylphenyl)-2-(2-bromo-6-ethoxy-4-formylphenoxy)acetamide
CID 3635185
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126383357
4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262980
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126274135
N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126258167
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide (CID 126014183) is N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The InChIKey is PMRHWARCOORLEL-IPPBACCNSA-N. The full InChI is InChI=1S/C26H25Br2N3O4/c1-4-34-23-13-18(14-29-31-26(33)19-8-6-5-7-9-19)12-21(28)25(23)35-15-24(32)30-22-11-17(3)16(2)10-20(22)27/h5-14H,4,15H2,1-3H3,(H,30,32)(H,31,33)/b29-14+.
What are the key properties of N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide has a molecular weight of 603.31 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126014183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).