2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide

C17H22N4O3 — CID 94868085

IUPAC2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H22N4O3/c1-13(24-15-5-3-14(11-18)4-6-15)17(23)21-9-7-20(8-10-21)12-16(22)19-2/h3-6,13H,7-10,12H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyUBLUAKOAJJEDCD-ZDUSSCGKSA-N
MW330.39 g/mol
LogP0.22
Rot. Bonds5

About 2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide

2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 94868085) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
PubChem CID94868085
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H22N4O3/c1-13(24-15-5-3-14(11-18)4-6-15)17(23)21-9-7-20(8-10-21)12-16(22)19-2/h3-6,13H,7-10,12H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyUBLUAKOAJJEDCD-ZDUSSCGKSA-N
XLogP0.22
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451821
2-[4-[2-(4-tert-butylphenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 78801387
2-[4-[2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 46655001
4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 47079281
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
2-[4-[2-(4-methylphenoxy)propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78803715
4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 134020958
ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 55505681
4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924756
4-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924760

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide (CID 94868085) is 2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)CC1.
What is the InChIKey of 2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is UBLUAKOAJJEDCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-13(24-15-5-3-14(11-18)4-6-15)17(23)21-9-7-20(8-10-21)12-16(22)19-2/h3-6,13H,7-10,12H2,1-2H3,(H,19,22)/t13-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide?
2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 330.39 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 94868085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).