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

C22H27NO5 — CID 10894322

IUPACN-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide
SMILESCC1(C)O[C@@H]([C@@H](O)CO)[C@@H](CN(Cc2ccccc2)C(=O)c2ccccc2)O1
InChIInChI=1S/C22H27NO5/c1-22(2)27-19(20(28-22)18(25)15-24)14-23(13-16-9-5-3-6-10-16)21(26)17-11-7-4-8-12-17/h3-12,18-20,24-25H,13-15H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyNNAZCQDIVBFVNG-ZCNNSNEGSA-N
MW385.46 g/mol
LogP2.20
Rot. Bonds7

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

N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide (PubChem CID 10894322) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide
PubChem CID10894322
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC NameN-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide
SMILESCC1(C)O[C@@H]([C@@H](O)CO)[C@@H](CN(Cc2ccccc2)C(=O)c2ccccc2)O1
InChIInChI=1S/C22H27NO5/c1-22(2)27-19(20(28-22)18(25)15-24)14-23(13-16-9-5-3-6-10-16)21(26)17-11-7-4-8-12-17/h3-12,18-20,24-25H,13-15H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyNNAZCQDIVBFVNG-ZCNNSNEGSA-N
XLogP2.20
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(alpha-L-Fucopyranosyl)benzamide
CID 165416412
N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168282777
N-[[(3S,4R,5R)-5-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652074
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-iodobenzamide
CID 118652154
N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]benzamide
CID 155545409
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzamide
CID 155550948
N-[[(2S,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652040
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652138
N-[[(3S,4R,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652227
3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzamide
CID 28962161
4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]benzamide
CID 75367091
N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]benzamide
CID 75410011

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide?
The IUPAC name of N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide (CID 10894322) is N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide.
What is the SMILES notation for N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide?
The canonical SMILES for N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide is CC1(C)O[C@@H]([C@@H](O)CO)[C@@H](CN(Cc2ccccc2)C(=O)c2ccccc2)O1.
What is the InChIKey of N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide?
The InChIKey is NNAZCQDIVBFVNG-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2)27-19(20(28-22)18(25)15-24)14-23(13-16-9-5-3-6-10-16)21(26)17-11-7-4-8-12-17/h3-12,18-20,24-25H,13-15H2,1-2H3/t18-,19+,20-/m0/s1.
What are the key properties of N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide?
N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide has a molecular weight of 385.46 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[(4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]benzamide is sourced from PubChem (CID 10894322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).