N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

C28H30BrN3O6 — CID 126307211

IUPACN-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)cc1OCC
InChIInChI=1S/C28H30BrN3O6/c1-5-36-23-12-9-20(15-24(23)37-6-2)28(34)32-30-16-19-13-22(29)27(25(14-19)35-4)38-17-26(33)31-21-10-7-18(3)8-11-21/h7-16H,5-6,17H2,1-4H3,(H,31,33)(H,32,34)/b30-16+
InChIKeyCLYRSFXSKLKBKS-OKCVXOCRSA-N
MW584.47 g/mol
LogP5.34
Rot. Bonds12

About N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126307211) has the molecular formula C28H30BrN3O6 and a molecular weight of 584.47 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
PubChem CID126307211
Molecular FormulaC28H30BrN3O6
Molecular Weight584.47 g/mol
Exact Mass583.13
IUPAC NameN-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)cc1OCC
InChIInChI=1S/C28H30BrN3O6/c1-5-36-23-12-9-20(15-24(23)37-6-2)28(34)32-30-16-19-13-22(29)27(25(14-19)35-4)38-17-26(33)31-21-10-7-18(3)8-11-21/h7-16H,5-6,17H2,1-4H3,(H,31,33)(H,32,34)/b30-16+
InChIKeyCLYRSFXSKLKBKS-OKCVXOCRSA-N
XLogP5.34
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.47
LogP ≤ 55.34
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-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126326052
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-ethoxy-3-methoxybenzamide
CID 126321980
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126328160
3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126333134
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318210
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126325443
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322604
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320276
N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330604
2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 40596478

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (CID 126307211) is N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The InChIKey is CLYRSFXSKLKBKS-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H30BrN3O6/c1-5-36-23-12-9-20(15-24(23)37-6-2)28(34)32-30-16-19-13-22(29)27(25(14-19)35-4)38-17-26(33)31-21-10-7-18(3)8-11-21/h7-16H,5-6,17H2,1-4H3,(H,31,33)(H,32,34)/b30-16+.
What are the key properties of N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 584.47 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126307211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).