N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide

C26H26BrN3O6 — CID 126321980

IUPACN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C26H26BrN3O6/c1-4-35-21-11-10-18(14-22(21)33-2)26(32)30-28-15-17-12-20(27)25(23(13-17)34-3)36-16-24(31)29-19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3,(H,29,31)(H,30,32)/b28-15+
InChIKeyJXIDLATZMJWKSR-RWPZCVJISA-N
MW556.41 g/mol
LogP4.65
Rot. Bonds11

About N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide

N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (PubChem CID 126321980) has the molecular formula C26H26BrN3O6 and a molecular weight of 556.41 g/mol. Its IUPAC name is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
PubChem CID126321980
Molecular FormulaC26H26BrN3O6
Molecular Weight556.41 g/mol
Exact Mass555.10
IUPAC NameN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C26H26BrN3O6/c1-4-35-21-11-10-18(14-22(21)33-2)26(32)30-28-15-17-12-20(27)25(23(13-17)34-3)36-16-24(31)29-19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3,(H,29,31)(H,30,32)/b28-15+
InChIKeyJXIDLATZMJWKSR-RWPZCVJISA-N
XLogP4.65
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 54.65
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-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126328160
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320276
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126383357
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126169259
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126315454
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126275043
N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126326052
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126323799
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (CID 126321980) is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The canonical SMILES for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1OC.
What is the InChIKey of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The InChIKey is JXIDLATZMJWKSR-RWPZCVJISA-N. The full InChI is InChI=1S/C26H26BrN3O6/c1-4-35-21-11-10-18(14-22(21)33-2)26(32)30-28-15-17-12-20(27)25(23(13-17)34-3)36-16-24(31)29-19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3,(H,29,31)(H,30,32)/b28-15+.
What are the key properties of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide has a molecular weight of 556.41 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is sourced from PubChem (CID 126321980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).