N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C20H29N3O7 — CID 4964987

IUPACN-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1C(Oc2ccc(N3CCN(C(C)=O)CC3)cc2)OC(CO)C(O)C1O
InChIInChI=1S/C20H29N3O7/c1-12(25)21-17-19(28)18(27)16(11-24)30-20(17)29-15-5-3-14(4-6-15)23-9-7-22(8-10-23)13(2)26/h3-6,16-20,24,27-28H,7-11H2,1-2H3,(H,21,25)
InChIKeySEISZVSTYTWRRF-UHFFFAOYSA-N
MW423.47 g/mol
LogP-1.32
Rot. Bonds5

About N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 4964987) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID4964987
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC NameN-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1C(Oc2ccc(N3CCN(C(C)=O)CC3)cc2)OC(CO)C(O)C1O
InChIInChI=1S/C20H29N3O7/c1-12(25)21-17-19(28)18(27)16(11-24)30-20(17)29-15-5-3-14(4-6-15)23-9-7-22(8-10-23)13(2)26/h3-6,16-20,24,27-28H,7-11H2,1-2H3,(H,21,25)
InChIKeySEISZVSTYTWRRF-UHFFFAOYSA-N
XLogP-1.32
TPSA131.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 174012693
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
N-[2-(4-formylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 5134324

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 4964987) is N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(Oc2ccc(N3CCN(C(C)=O)CC3)cc2)OC(CO)C(O)C1O.
What is the InChIKey of N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is SEISZVSTYTWRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-12(25)21-17-19(28)18(27)16(11-24)30-20(17)29-15-5-3-14(4-6-15)23-9-7-22(8-10-23)13(2)26/h3-6,16-20,24,27-28H,7-11H2,1-2H3,(H,21,25).
What are the key properties of N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 423.47 g/mol, XLogP of -1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-acetylpiperazin-1-yl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 4964987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).