N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

C24H29FN2O4 — CID 155983023

IUPACN-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCOc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCNC(C)=O)CCOCC2)cc1
InChIInChI=1S/C24H29FN2O4/c1-17(28)26-11-12-27-23(29)24(9-13-31-14-10-24)16-18-3-5-19(6-4-18)21-15-20(25)7-8-22(21)30-2/h3-8,15H,9-14,16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyZBOHMHFOSRQBRY-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.09
Rot. Bonds8

About N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide

N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (PubChem CID 155983023) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
PubChem CID155983023
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC NameN-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
SMILESCOc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCNC(C)=O)CCOCC2)cc1
InChIInChI=1S/C24H29FN2O4/c1-17(28)26-11-12-27-23(29)24(9-13-31-14-10-24)16-18-3-5-19(6-4-18)21-15-20(25)7-8-22(21)30-2/h3-8,15H,9-14,16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyZBOHMHFOSRQBRY-UHFFFAOYSA-N
XLogP3.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(2S)-2-hydroxypropyl]oxane-4-carboxamide
CID 124974447
4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[(2R)-2-hydroxypropyl]oxane-4-carboxamide
CID 124974448
N-[2-(cyclohexen-1-yl)ethyl]-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129453770
4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-piperidin-1-ylsulfonylethyl)oxane-4-carboxamide
CID 110075926
4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(1-methoxypropan-2-yl)oxane-4-carboxamide
CID 132766427
N-ethyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082361
4-[[4-(2-methoxyphenyl)phenyl]methyl]-N-propyloxane-4-carboxamide
CID 110082574
[4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxan-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110082584
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110075927
methyl 2-[[4-[[4-(2-methoxyphenyl)phenyl]methyl]oxane-4-carbonyl]amino]acetate
CID 110082576
N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129457212
N-cyclopentyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129458761

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide (CID 155983023) is N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCNC(C)=O)CCOCC2)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
The InChIKey is ZBOHMHFOSRQBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-17(28)26-11-12-27-23(29)24(9-13-31-14-10-24)16-18-3-5-19(6-4-18)21-15-20(25)7-8-22(21)30-2/h3-8,15H,9-14,16H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide?
N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 155983023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).