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

C35H36F3N3O4 — CID 126019401

IUPACN-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C35H36F3N3O4/c1-44-31-15-23(20-39-41-32(42)16-22-3-2-4-28(14-22)35(36,37)38)5-10-30(31)45-21-33(43)40-29-8-6-27(7-9-29)34-17-24-11-25(18-34)13-26(12-24)19-34/h2-10,14-15,20,24-26H,11-13,16-19,21H2,1H3,(H,40,43)(H,41,42)/b39-20+
InChIKeyLBNFFUNAVVKYTH-JOXMEQDKSA-N
MW619.68 g/mol
LogP6.89
Rot. Bonds10

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

N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126019401) has the molecular formula C35H36F3N3O4 and a molecular weight of 619.68 g/mol. Its IUPAC name is N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID126019401
Molecular FormulaC35H36F3N3O4
Molecular Weight619.68 g/mol
Exact Mass619.27
IUPAC NameN-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C35H36F3N3O4/c1-44-31-15-23(20-39-41-32(42)16-22-3-2-4-28(14-22)35(36,37)38)5-10-30(31)45-21-33(43)40-29-8-6-27(7-9-29)34-17-24-11-25(18-34)13-26(12-24)19-34/h2-10,14-15,20,24-26H,11-13,16-19,21H2,1H3,(H,40,43)(H,41,42)/b39-20+
InChIKeyLBNFFUNAVVKYTH-JOXMEQDKSA-N
XLogP6.89
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-phenylphenoxy)acetamide
CID 126019561
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 21229354
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3499403
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126180123
N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide
CID 126026631
2-[2-ethoxy-4-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 21209460
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4688879
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126257174
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126173065

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 126019401) is N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is COc1cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)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-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LBNFFUNAVVKYTH-JOXMEQDKSA-N. The full InChI is InChI=1S/C35H36F3N3O4/c1-44-31-15-23(20-39-41-32(42)16-22-3-2-4-28(14-22)35(36,37)38)5-10-30(31)45-21-33(43)40-29-8-6-27(7-9-29)34-17-24-11-25(18-34)13-26(12-24)19-34/h2-10,14-15,20,24-26H,11-13,16-19,21H2,1H3,(H,40,43)(H,41,42)/b39-20+.
What are the key properties of N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[(E)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 619.68 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126019401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).