N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

C28H29BrClN3O6 — CID 126318210

IUPACN-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OCC)c2)ccc1OC
InChIInChI=1S/C28H29BrClN3O6/c1-5-37-24-13-19(8-10-23(24)36-4)28(35)33-31-15-18-11-21(29)27(25(12-18)38-6-2)39-16-26(34)32-20-9-7-17(3)22(30)14-20/h7-15H,5-6,16H2,1-4H3,(H,32,34)(H,33,35)/b31-15+
InChIKeyJDUXMUWQYORBAL-IBBHUPRXSA-N
MW618.91 g/mol
LogP6.00
Rot. Bonds12

About N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (PubChem CID 126318210) has the molecular formula C28H29BrClN3O6 and a molecular weight of 618.91 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
PubChem CID126318210
Molecular FormulaC28H29BrClN3O6
Molecular Weight618.91 g/mol
Exact Mass617.09
IUPAC NameN-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OCC)c2)ccc1OC
InChIInChI=1S/C28H29BrClN3O6/c1-5-37-24-13-19(8-10-23(24)36-4)28(35)33-31-15-18-11-21(29)27(25(12-18)38-6-2)39-16-26(34)32-20-9-7-17(3)22(30)14-20/h7-15H,5-6,16H2,1-4H3,(H,32,34)(H,33,35)/b31-15+
InChIKeyJDUXMUWQYORBAL-IBBHUPRXSA-N
XLogP6.00
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 56.00
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

4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262980
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126328160
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126318859
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126260711
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309260
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316222
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-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126337604
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126308714
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-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (CID 126318210) is N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(OCC)c2)ccc1OC.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The InChIKey is JDUXMUWQYORBAL-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H29BrClN3O6/c1-5-37-24-13-19(8-10-23(24)36-4)28(35)33-31-15-18-11-21(29)27(25(12-18)38-6-2)39-16-26(34)32-20-9-7-17(3)22(30)14-20/h7-15H,5-6,16H2,1-4H3,(H,32,34)(H,33,35)/b31-15+.
What are the key properties of N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide has a molecular weight of 618.91 g/mol, XLogP of 6.00, 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-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 126318210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).