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

C27H28IN3O6 — CID 126322604

IUPACN-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc(I)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H28IN3O6/c1-5-36-24-13-18(15-29-31-27(33)19-8-11-22(34-3)23(14-19)35-4)12-21(28)26(24)37-16-25(32)30-20-9-6-17(2)7-10-20/h6-15H,5,16H2,1-4H3,(H,30,32)(H,31,33)/b29-15+
InChIKeyQJMQRVYWVLJWCJ-WKULSOCRSA-N
MW617.44 g/mol
LogP4.80
Rot. Bonds11

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

N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 126322604) has the molecular formula C27H28IN3O6 and a molecular weight of 617.44 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
PubChem CID126322604
Molecular FormulaC27H28IN3O6
Molecular Weight617.44 g/mol
Exact Mass617.10
IUPAC NameN-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc(I)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H28IN3O6/c1-5-36-24-13-18(15-29-31-27(33)19-8-11-22(34-3)23(14-19)35-4)12-21(28)26(24)37-16-25(32)30-20-9-6-17(2)7-10-20/h6-15H,5,16H2,1-4H3,(H,30,32)(H,31,33)/b29-15+
InChIKeyQJMQRVYWVLJWCJ-WKULSOCRSA-N
XLogP4.80
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.44
LogP ≤ 54.80
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

3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126333134
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126262323
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126325443
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126318859
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126266022
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126323799
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309260
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126260018
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126014699

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (CID 126322604) is N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is CCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc(I)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The InChIKey is QJMQRVYWVLJWCJ-WKULSOCRSA-N. The full InChI is InChI=1S/C27H28IN3O6/c1-5-36-24-13-18(15-29-31-27(33)19-8-11-22(34-3)23(14-19)35-4)12-21(28)26(24)37-16-25(32)30-20-9-6-17(2)7-10-20/h6-15H,5,16H2,1-4H3,(H,30,32)(H,31,33)/b29-15+.
What are the key properties of N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 617.44 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 126322604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).