N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide

C40H41N3O5 — CID 126019561

IUPACN-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C40H41N3O5/c1-46-37-20-27(24-41-43-39(45)26-47-35-14-8-32(9-15-35)31-5-3-2-4-6-31)7-16-36(37)48-25-38(44)42-34-12-10-33(11-13-34)40-21-28-17-29(22-40)19-30(18-28)23-40/h2-16,20,24,28-30H,17-19,21-23,25-26H2,1H3,(H,42,44)(H,43,45)/b41-24+
InChIKeyLRWMPPFNXOOTSR-JBZNKQRISA-N
MW643.78 g/mol
LogP7.38
Rot. Bonds12

About N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide

N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide (PubChem CID 126019561) has the molecular formula C40H41N3O5 and a molecular weight of 643.78 g/mol. Its IUPAC name is N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
PubChem CID126019561
Molecular FormulaC40H41N3O5
Molecular Weight643.78 g/mol
Exact Mass643.30
IUPAC NameN-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C40H41N3O5/c1-46-37-20-27(24-41-43-39(45)26-47-35-14-8-32(9-15-35)31-5-3-2-4-6-31)7-16-36(37)48-25-38(44)42-34-12-10-33(11-13-34)40-21-28-17-29(22-40)19-30(18-28)23-40/h2-16,20,24,28-30H,17-19,21-23,25-26H2,1H3,(H,42,44)(H,43,45)/b41-24+
InChIKeyLRWMPPFNXOOTSR-JBZNKQRISA-N
XLogP7.38
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 57.38
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-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 126023333
N-[4-(1-adamantyl)phenyl]-2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 126014359
N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 126019401
N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide
CID 126026631
[2-methoxy-4-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6003509
N-[(E)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 126024494
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913
N-[4-(1-adamantyl)phenyl]-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137022958
2-[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 5429334
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19176119
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
N'-[(Z)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267664

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide?
The IUPAC name of N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide (CID 126019561) is N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide?
The canonical SMILES for N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide is COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide?
The InChIKey is LRWMPPFNXOOTSR-JBZNKQRISA-N. The full InChI is InChI=1S/C40H41N3O5/c1-46-37-20-27(24-41-43-39(45)26-47-35-14-8-32(9-15-35)31-5-3-2-4-6-31)7-16-36(37)48-25-38(44)42-34-12-10-33(11-13-34)40-21-28-17-29(22-40)19-30(18-28)23-40/h2-16,20,24,28-30H,17-19,21-23,25-26H2,1H3,(H,42,44)(H,43,45)/b41-24+.
What are the key properties of N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide?
N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide has a molecular weight of 643.78 g/mol, XLogP of 7.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide is sourced from PubChem (CID 126019561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).