N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide

C22H28N2O5 — CID 58612314

IUPACN-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)cc1)c1ccccc1
InChIInChI=1S/C22H28N2O5/c1-14(16-5-3-2-4-6-16)23-22(29)17-9-7-15(8-10-17)11-24-12-19(26)21(28)20(27)18(24)13-25/h2-10,14,18-21,25-28H,11-13H2,1H3,(H,23,29)/t14-,18+,19+,20-,21-/m1/s1
InChIKeyLISONWISWHOVSY-NKXUHPISSA-N
MW400.48 g/mol
LogP0.44
Rot. Bonds6

About N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide

N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide (PubChem CID 58612314) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide
PubChem CID58612314
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC NameN-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)cc1)c1ccccc1
InChIInChI=1S/C22H28N2O5/c1-14(16-5-3-2-4-6-16)23-22(29)17-9-7-15(8-10-17)11-24-12-19(26)21(28)20(27)18(24)13-25/h2-10,14,18-21,25-28H,11-13H2,1H3,(H,23,29)/t14-,18+,19+,20-,21-/m1/s1
InChIKeyLISONWISWHOVSY-NKXUHPISSA-N
XLogP0.44
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(1-phenylethyl)benzamide
CID 53135564
4-(phenoxymethyl)-N-(1-phenylethyl)benzamide
CID 112759831
[4-(1-phenylethylcarbamoyl)phenyl] 4-ethylbenzoate
CID 23597756
4-(imidazol-1-ylmethyl)-N-(1-phenylethyl)benzamide
CID 42959098
N-[1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 4837318
N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 2452902
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 2452904
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 43918790
N-[(1S)-1-phenylethyl]-4-[(E)-3-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]but-2-en-2-yl]benzamide
CID 118604265
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
4-[(5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl)methyl]-N-(1-phenylethyl)benzamide
CID 46277163
4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 7413170

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide (CID 58612314) is N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide is C[C@@H](NC(=O)c1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO)cc1)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide?
The InChIKey is LISONWISWHOVSY-NKXUHPISSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14(16-5-3-2-4-6-16)23-22(29)17-9-7-15(8-10-17)11-24-12-19(26)21(28)20(27)18(24)13-25/h2-10,14,18-21,25-28H,11-13H2,1H3,(H,23,29)/t14-,18+,19+,20-,21-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide?
N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide has a molecular weight of 400.48 g/mol, XLogP of 0.44, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 58612314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).