N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide

C22H27NO6 — CID 123626877

IUPACN-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide
SMILESO=C(NCCCOc1cccc(C2OC(CO)CC(O)C2O)c1)c1ccccc1
InChIInChI=1S/C22H27NO6/c24-14-18-13-19(25)20(26)21(29-18)16-8-4-9-17(12-16)28-11-5-10-23-22(27)15-6-2-1-3-7-15/h1-4,6-9,12,18-21,24-26H,5,10-11,13-14H2,(H,23,27)
InChIKeyWNTBKUZGVFABGT-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.43
Rot. Bonds8

About N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide

N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide (PubChem CID 123626877) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide
PubChem CID123626877
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC NameN-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide
SMILESO=C(NCCCOc1cccc(C2OC(CO)CC(O)C2O)c1)c1ccccc1
InChIInChI=1S/C22H27NO6/c24-14-18-13-19(25)20(26)21(29-18)16-8-4-9-17(12-16)28-11-5-10-23-22(27)15-6-2-1-3-7-15/h1-4,6-9,12,18-21,24-26H,5,10-11,13-14H2,(H,23,27)
InChIKeyWNTBKUZGVFABGT-UHFFFAOYSA-N
XLogP1.43
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[3-(2-fluoroethoxy)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123856654
methyl 4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]butanoate
CID 123453865
4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile
CID 123538014
3-amino-N-(3-phenoxypropyl)benzamide
CID 62074463
N-[3-(3-chloro-4-hydroxyphenoxy)propyl]benzamide
CID 174392041
3-(2-phenylethoxy)-N-[8-[[3-(2-phenylethoxy)benzoyl]amino]octyl]benzamide
CID 17233441
1-N,4-N-bis[2-(3-fluorophenoxy)ethyl]benzene-1,4-dicarboxamide
CID 166196673
3-(cyclopropanecarbonylamino)-N-(3-phenoxypropyl)benzamide
CID 33047741
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565
3,5-dibromo-N-(3-phenoxypropyl)benzamide
CID 107980421
(2R,3S,4R,5S,6R)-2-[3-[4-[3-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90251075
N-[(2R,4R,4aS,8aR)-2-[3-(2-hydroxyethoxy)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]benzamide
CID 110152953

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide?
The IUPAC name of N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide (CID 123626877) is N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide.
What is the SMILES notation for N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide?
The canonical SMILES for N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide is O=C(NCCCOc1cccc(C2OC(CO)CC(O)C2O)c1)c1ccccc1.
What is the InChIKey of N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide?
The InChIKey is WNTBKUZGVFABGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c24-14-18-13-19(25)20(26)21(29-18)16-8-4-9-17(12-16)28-11-5-10-23-22(27)15-6-2-1-3-7-15/h1-4,6-9,12,18-21,24-26H,5,10-11,13-14H2,(H,23,27).
What are the key properties of N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide?
N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide has a molecular weight of 401.46 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]propyl]benzamide is sourced from PubChem (CID 123626877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).