N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide

C27H27ClIN3O6 — CID 126318859

IUPACN-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C27H27ClIN3O6/c1-5-37-24-11-17(14-30-32-27(34)18-7-9-22(35-3)23(12-18)36-4)10-21(29)26(24)38-15-25(33)31-19-8-6-16(2)20(28)13-19/h6-14H,5,15H2,1-4H3,(H,31,33)(H,32,34)/b30-14+
InChIKeyGYOSTMAOUHTANI-AMVVHIIESA-N
MW651.89 g/mol
LogP5.45
Rot. Bonds11

About N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide

N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 126318859) has the molecular formula C27H27ClIN3O6 and a molecular weight of 651.89 g/mol. Its IUPAC name is N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
PubChem CID126318859
Molecular FormulaC27H27ClIN3O6
Molecular Weight651.89 g/mol
Exact Mass651.06
IUPAC NameN-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C27H27ClIN3O6/c1-5-37-24-11-17(14-30-32-27(34)18-7-9-22(35-3)23(12-18)36-4)10-21(29)26(24)38-15-25(33)31-19-8-6-16(2)20(28)13-19/h6-14H,5,15H2,1-4H3,(H,31,33)(H,32,34)/b30-14+
InChIKeyGYOSTMAOUHTANI-AMVVHIIESA-N
XLogP5.45
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.89
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-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-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318210
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322604
3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126333134
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126308714
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126263181
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126323799
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4215049
4-bromo-N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126262980
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126262323
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126266022

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide (CID 126318859) is N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide is CCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide?
The InChIKey is GYOSTMAOUHTANI-AMVVHIIESA-N. The full InChI is InChI=1S/C27H27ClIN3O6/c1-5-37-24-11-17(14-30-32-27(34)18-7-9-22(35-3)23(12-18)36-4)10-21(29)26(24)38-15-25(33)31-19-8-6-16(2)20(28)13-19/h6-14H,5,15H2,1-4H3,(H,31,33)(H,32,34)/b30-14+.
What are the key properties of N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide?
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 651.89 g/mol, XLogP of 5.45, 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-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 126318859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).