N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide

C26H26IN3O5 — CID 126273588

IUPACN-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)c1
InChIInChI=1S/C26H26IN3O5/c1-16-8-9-20(10-17(16)2)29-24(31)15-35-25-22(27)11-18(12-23(25)34-4)14-28-30-26(32)19-6-5-7-21(13-19)33-3/h5-14H,15H2,1-4H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyUQECFPGYUYIWTO-CCVNUDIWSA-N
MW587.41 g/mol
LogP4.71
Rot. Bonds9

About N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide

N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide (PubChem CID 126273588) has the molecular formula C26H26IN3O5 and a molecular weight of 587.41 g/mol. Its IUPAC name is N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
PubChem CID126273588
Molecular FormulaC26H26IN3O5
Molecular Weight587.41 g/mol
Exact Mass587.09
IUPAC NameN-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)c1
InChIInChI=1S/C26H26IN3O5/c1-16-8-9-20(10-17(16)2)29-24(31)15-35-25-22(27)11-18(12-23(25)34-4)14-28-30-26(32)19-6-5-7-21(13-19)33-3/h5-14H,15H2,1-4H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyUQECFPGYUYIWTO-CCVNUDIWSA-N
XLogP4.71
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126255223
N-[(E)-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126268898
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126263280
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126262439
N-[(E)-[3,5-dibromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126277474
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126263181
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309260
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126278513
N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126261536
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126260172
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126262860
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126318859

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide?
The IUPAC name of N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide (CID 126273588) is N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide?
The canonical SMILES for N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide is COc1cccc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)c1.
What is the InChIKey of N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide?
The InChIKey is UQECFPGYUYIWTO-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H26IN3O5/c1-16-8-9-20(10-17(16)2)29-24(31)15-35-25-22(27)11-18(12-23(25)34-4)14-28-30-26(32)19-6-5-7-21(13-19)33-3/h5-14H,15H2,1-4H3,(H,29,31)(H,30,32)/b28-14+.
What are the key properties of N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide?
N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide has a molecular weight of 587.41 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide is sourced from PubChem (CID 126273588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).