N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

C34H34BrN3O6 — CID 126258167

IUPACN-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3C)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C34H34BrN3O6/c1-5-42-30-18-26(14-15-29(30)43-20-24-11-7-6-8-12-24)34(40)38-36-19-25-16-27(35)33(31(17-25)41-4)44-21-32(39)37-28-13-9-10-22(2)23(28)3/h6-19H,5,20-21H2,1-4H3,(H,37,39)(H,38,40)/b36-19+
InChIKeyAZFHEJKIORXSLH-ODNPBWNPSA-N
MW660.57 g/mol
LogP6.83
Rot. Bonds13

About N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (PubChem CID 126258167) has the molecular formula C34H34BrN3O6 and a molecular weight of 660.57 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
PubChem CID126258167
Molecular FormulaC34H34BrN3O6
Molecular Weight660.57 g/mol
Exact Mass659.16
IUPAC NameN-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3C)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C34H34BrN3O6/c1-5-42-30-18-26(14-15-29(30)43-20-24-11-7-6-8-12-24)34(40)38-36-19-25-16-27(35)33(31(17-25)41-4)44-21-32(39)37-28-13-9-10-22(2)23(28)3/h6-19H,5,20-21H2,1-4H3,(H,37,39)(H,38,40)/b36-19+
InChIKeyAZFHEJKIORXSLH-ODNPBWNPSA-N
XLogP6.83
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.57
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126260999
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324707
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126337604
N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126275105
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324272
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126329877
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
N-[(E)-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126254136
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126319894

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (CID 126258167) is N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3C)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The InChIKey is AZFHEJKIORXSLH-ODNPBWNPSA-N. The full InChI is InChI=1S/C34H34BrN3O6/c1-5-42-30-18-26(14-15-29(30)43-20-24-11-7-6-8-12-24)34(40)38-36-19-25-16-27(35)33(31(17-25)41-4)44-21-32(39)37-28-13-9-10-22(2)23(28)3/h6-19H,5,20-21H2,1-4H3,(H,37,39)(H,38,40)/b36-19+.
What are the key properties of N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide has a molecular weight of 660.57 g/mol, XLogP of 6.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126258167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).