N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide

C40H41N3O5 — CID 126023333

IUPACN-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
SMILESCOc1cc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C40H41N3O5/c1-47-36-21-27(25-41-43-38(45)40(46,32-8-4-2-5-9-32)33-10-6-3-7-11-33)12-17-35(36)48-26-37(44)42-34-15-13-31(14-16-34)39-22-28-18-29(23-39)20-30(19-28)24-39/h2-17,21,25,28-30,46H,18-20,22-24,26H2,1H3,(H,42,44)(H,43,45)/b41-25-
InChIKeyVNZUPZBVAJERLN-RSEYIHLLSA-N
MW643.78 g/mol
LogP6.57
Rot. Bonds11

About N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide

N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide (PubChem CID 126023333) has the molecular formula C40H41N3O5 and a molecular weight of 643.78 g/mol. Its IUPAC name is N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
PubChem CID126023333
Molecular FormulaC40H41N3O5
Molecular Weight643.78 g/mol
Exact Mass643.30
IUPAC NameN-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
SMILESCOc1cc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C40H41N3O5/c1-47-36-21-27(25-41-43-38(45)40(46,32-8-4-2-5-9-32)33-10-6-3-7-11-33)12-17-35(36)48-26-37(44)42-34-15-13-31(14-16-34)39-22-28-18-29(23-39)20-30(19-28)24-39/h2-17,21,25,28-30,46H,18-20,22-24,26H2,1H3,(H,42,44)(H,43,45)/b41-25-
InChIKeyVNZUPZBVAJERLN-RSEYIHLLSA-N
XLogP6.57
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 56.57
H-Bond Donors ≤ 53
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)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 126019561
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
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6882140
2-[2-methoxy-4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126014913
N-[4-(1-adamantyl)phenyl]-2-[4-[(E)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126011199
4-[[2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetyl]amino]benzoic acid
CID 19617899
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 5498937
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126269910
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
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126257174

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
The IUPAC name of N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide (CID 126023333) is N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide.
What is the SMILES notation for N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
The canonical SMILES for N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide is COc1cc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
The InChIKey is VNZUPZBVAJERLN-RSEYIHLLSA-N. The full InChI is InChI=1S/C40H41N3O5/c1-47-36-21-27(25-41-43-38(45)40(46,32-8-4-2-5-9-32)33-10-6-3-7-11-33)12-17-35(36)48-26-37(44)42-34-15-13-31(14-16-34)39-22-28-18-29(23-39)20-30(19-28)24-39/h2-17,21,25,28-30,46H,18-20,22-24,26H2,1H3,(H,42,44)(H,43,45)/b41-25-.
What are the key properties of N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?
N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide has a molecular weight of 643.78 g/mol, XLogP of 6.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide is sourced from PubChem (CID 126023333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).