2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide

C19H27N3O4S — CID 71880999

IUPAC2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H27N3O4S/c1-14(2)18(26-17-7-5-4-6-16(17)12-20)19(23)21-13-15-8-10-22(11-9-15)27(3,24)25/h4-7,14-15,18H,8-11,13H2,1-3H3,(H,21,23)
InChIKeyKKJRAQLKCLLXRX-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.75
Rot. Bonds7

About 2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide

2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide (PubChem CID 71880999) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide.

Molecular Properties

Compound Name2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide
PubChem CID71880999
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H27N3O4S/c1-14(2)18(26-17-7-5-4-6-16(17)12-20)19(23)21-13-15-8-10-22(11-9-15)27(3,24)25/h4-7,14-15,18H,8-11,13H2,1-3H3,(H,21,23)
InChIKeyKKJRAQLKCLLXRX-UHFFFAOYSA-N
XLogP1.75
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide
CID 55929736
cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate
CID 100746043
2-(2-cyanophenoxy)-3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 55941076
2-(2-cyanophenoxy)-3-methyl-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 55939515
4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide
CID 55940470
2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 55939522
methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate
CID 99800406
2-(2-cyanophenoxy)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55928847
(2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide
CID 97064260
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide
CID 55960042
2-(2-methylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]acetamide
CID 110736272
2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile
CID 86823266

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide?
The IUPAC name of 2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide (CID 71880999) is 2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide.
What is the SMILES notation for 2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide?
The canonical SMILES for 2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide is CC(C)C(Oc1ccccc1C#N)C(=O)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide?
The InChIKey is KKJRAQLKCLLXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-14(2)18(26-17-7-5-4-6-16(17)12-20)19(23)21-13-15-8-10-22(11-9-15)27(3,24)25/h4-7,14-15,18H,8-11,13H2,1-3H3,(H,21,23).
What are the key properties of 2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide?
2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide has a molecular weight of 393.51 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide is sourced from PubChem (CID 71880999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).