N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide

C22H25NO3 — CID 10948129

IUPACN-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1CN(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-4-19-20(26-22(2,3)25-19)16-23(15-17-11-7-5-8-12-17)21(24)18-13-9-6-10-14-18/h4-14,19-20H,1,15-16H2,2-3H3/t19-,20+/m0/s1
InChIKeyJDDJMCOCDQLGSX-VQTJNVASSA-N
MW351.45 g/mol
LogP4.04
Rot. Bonds6

About N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide

N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide (PubChem CID 10948129) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide
PubChem CID10948129
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC NameN-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1CN(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-4-19-20(26-22(2,3)25-19)16-23(15-17-11-7-5-8-12-17)21(24)18-13-9-6-10-14-18/h4-14,19-20H,1,15-16H2,2-3H3/t19-,20+/m0/s1
InChIKeyJDDJMCOCDQLGSX-VQTJNVASSA-N
XLogP4.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dioxa-8-azaspiro[4.5]dec-8-yl(2-fluorophenyl)methanone
CID 1991451
8-(4-Fluorobenzoyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 2241021
[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(4-methylphenyl)methanone
CID 44517701
(2-(1,2,5,6-Tetrahydro-1-methylpyridin-3-yl)morpholino)(phenyl)methanone
CID 46886605
1,4-Dioxa-8-azaspiro[4.5]dec-8-yl(phenyl)methanone
CID 2813375
N-(1,4-dioxaspiro[4.5]decan-2-ylmethyl)-3,4-difluorobenzamide
CID 18583794
(3,5-Dimethylphenyl)(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methanone
CID 17250049
N-(1,4-dioxaspiro[4.4]nonan-2-ylmethyl)benzamide
CID 18583936
[4-(2-Ethoxyethoxy)piperidino](phenyl)methanone
CID 60776032
[(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone
CID 75367818
[4-(2-Methoxyethoxy)piperidino](phenyl)methanone
CID 91918281
[(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 15271140

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide?
The IUPAC name of N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide (CID 10948129) is N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide.
What is the SMILES notation for N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide?
The canonical SMILES for N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide is C=C[C@@H]1OC(C)(C)O[C@@H]1CN(Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide?
The InChIKey is JDDJMCOCDQLGSX-VQTJNVASSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-19-20(26-22(2,3)25-19)16-23(15-17-11-7-5-8-12-17)21(24)18-13-9-6-10-14-18/h4-14,19-20H,1,15-16H2,2-3H3/t19-,20+/m0/s1.
What are the key properties of N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide?
N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide has a molecular weight of 351.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide is sourced from PubChem (CID 10948129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).