2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C26H26ClN3O5 — CID 126016728

IUPAC2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H26ClN3O5/c1-3-33-24-14-19(15-28-30-26(32)17-34-21-11-9-20(27)10-12-21)8-13-23(24)35-16-25(31)29-22-7-5-4-6-18(22)2/h4-15H,3,16-17H2,1-2H3,(H,29,31)(H,30,32)/b28-15-
InChIKeyDNWSOTVYBBMJFK-MBTHVWNTSA-N
MW495.96 g/mol
LogP4.59
Rot. Bonds11

About 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 126016728) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
PubChem CID126016728
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H26ClN3O5/c1-3-33-24-14-19(15-28-30-26(32)17-34-21-11-9-20(27)10-12-21)8-13-23(24)35-16-25(31)29-22-7-5-4-6-18(22)2/h4-15H,3,16-17H2,1-2H3,(H,29,31)(H,30,32)/b28-15-
InChIKeyDNWSOTVYBBMJFK-MBTHVWNTSA-N
XLogP4.59
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 126018675
2-(3-bromophenoxy)-N-[(E)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126021656
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19617913
2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126018805
2-(3-chlorophenoxy)-N-[(E)-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126027473
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 45054791
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126172656
2-[4-[(E)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126027680
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 94847908
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3675833
2-(4-butylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 45055047
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3428879

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 126016728) is 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is DNWSOTVYBBMJFK-MBTHVWNTSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-3-33-24-14-19(15-28-30-26(32)17-34-21-11-9-20(27)10-12-21)8-13-23(24)35-16-25(31)29-22-7-5-4-6-18(22)2/h4-15H,3,16-17H2,1-2H3,(H,29,31)(H,30,32)/b28-15-.
What are the key properties of 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 495.96 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126016728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).