N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide

C18H21F2NO3 — CID 166415626

IUPACN-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cc(F)ccc1F)CC1COC2(CCCC2)O1
InChIInChI=1S/C18H21F2NO3/c1-2-17(22)21(10-13-9-14(19)5-6-16(13)20)11-15-12-23-18(24-15)7-3-4-8-18/h2,5-6,9,15H,1,3-4,7-8,10-12H2
InChIKeyQZACCEQYNLWMHJ-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.17
Rot. Bonds5

About N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide

N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide (PubChem CID 166415626) has the molecular formula C18H21F2NO3 and a molecular weight of 337.37 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide
PubChem CID166415626
Molecular FormulaC18H21F2NO3
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC NameN-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cc(F)ccc1F)CC1COC2(CCCC2)O1
InChIInChI=1S/C18H21F2NO3/c1-2-17(22)21(10-13-9-14(19)5-6-16(13)20)11-15-12-23-18(24-15)7-3-4-8-18/h2,5-6,9,15H,1,3-4,7-8,10-12H2
InChIKeyQZACCEQYNLWMHJ-UHFFFAOYSA-N
XLogP3.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 134881147
(3E)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)pent-3-enamide
CID 50963101
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 7646586
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 7646591
N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzyl-2,2,2-trifluoroacetamide
CID 11090226
N-benzyl-N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 11711563
N-benzyl-N-[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynyl]-2,2,2-trifluoroacetamide
CID 11760711
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-difluorobenzamide
CID 18583924
N1-(1,4-dioxaspiro[4.4]nonan-2-ylmethyl)-N2-(4-fluorobenzyl)oxalamide
CID 18583982
(E)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 19119949
(E)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 19120025
(E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 47087967

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide (CID 166415626) is N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide is C=CC(=O)N(Cc1cc(F)ccc1F)CC1COC2(CCCC2)O1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide?
The InChIKey is QZACCEQYNLWMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO3/c1-2-17(22)21(10-13-9-14(19)5-6-16(13)20)11-15-12-23-18(24-15)7-3-4-8-18/h2,5-6,9,15H,1,3-4,7-8,10-12H2.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide?
N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide has a molecular weight of 337.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 166415626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).