N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide

C17H23N3O5 — CID 91780513

IUPACN'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H23N3O5/c1-19-15(21)6-7-16(22)20-13-8-9-24-10-14(13)25-12-4-2-11(3-5-12)17(18)23/h2-5,13-14H,6-10H2,1H3,(H2,18,23)(H,19,21)(H,20,22)/t13-,14-/m1/s1
InChIKeyLVDKYDYZJJIASG-ZIAGYGMSSA-N
MW349.39 g/mol
LogP-0.04
Rot. Bonds7

About N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide

N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide (PubChem CID 91780513) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide.

Molecular Properties

Compound NameN'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide
PubChem CID91780513
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC NameN'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H23N3O5/c1-19-15(21)6-7-16(22)20-13-8-9-24-10-14(13)25-12-4-2-11(3-5-12)17(18)23/h2-5,13-14H,6-10H2,1H3,(H2,18,23)(H,19,21)(H,20,22)/t13-,14-/m1/s1
InChIKeyLVDKYDYZJJIASG-ZIAGYGMSSA-N
XLogP-0.04
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S,4R)-4-(3-methylsulfanylpropanoylamino)oxan-3-yl]oxybenzamide
CID 91797995
4-[(3S,4R)-4-[(2-acetamidoacetyl)amino]oxan-3-yl]oxybenzamide
CID 91780929
4-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]oxan-3-yl]oxybenzamide
CID 91771131
4-[(3S,4R)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]oxan-3-yl]oxybenzamide
CID 91781430
4-[(3S,4R)-4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]oxan-3-yl]oxybenzamide
CID 91787674
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methylpyrimidine-5-carboxamide
CID 91770875
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]morpholine-4-carboxamide
CID 91785022
4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid
CID 91779540
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-1-ethylpyrazole-4-carboxamide
CID 91786321
4-[3-[[2-(dimethylamino)acetyl]amino]oxan-4-yl]oxybenzamide
CID 156608507
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]pyridazine-4-carboxamide
CID 91788390
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 91789429

Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide?
The IUPAC name of N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide (CID 91780513) is N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide.
What is the SMILES notation for N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide?
The canonical SMILES for N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide is CNC(=O)CCC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(N)=O)cc1.
What is the InChIKey of N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide?
The InChIKey is LVDKYDYZJJIASG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-19-15(21)6-7-16(22)20-13-8-9-24-10-14(13)25-12-4-2-11(3-5-12)17(18)23/h2-5,13-14H,6-10H2,1H3,(H2,18,23)(H,19,21)(H,20,22)/t13-,14-/m1/s1.
What are the key properties of N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide?
N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide has a molecular weight of 349.39 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]-N-methylbutanediamide is sourced from PubChem (CID 91780513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).