3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C19H21N3O3 — CID 95582702

IUPAC3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cccc(C#N)c1)C(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C19H21N3O3/c1-15(25-17-5-2-4-16(12-17)13-20)19(23)22-9-7-21(8-10-22)14-18-6-3-11-24-18/h2-6,11-12,15H,7-10,14H2,1H3/t15-/m0/s1
InChIKeyAEEJUDOGPWCUAM-HNNXBMFYSA-N
MW339.40 g/mol
LogP2.26
Rot. Bonds5

About 3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 95582702) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID95582702
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cccc(C#N)c1)C(=O)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C19H21N3O3/c1-15(25-17-5-2-4-16(12-17)13-20)19(23)22-9-7-21(8-10-22)14-18-6-3-11-24-18/h2-6,11-12,15H,7-10,14H2,1H3/t15-/m0/s1
InChIKeyAEEJUDOGPWCUAM-HNNXBMFYSA-N
XLogP2.26
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 95582705
3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile
CID 94199628
4-ethyl-7-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxychromen-2-one
CID 171912720
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 134063478
4-[2-(3-cyanophenoxy)propanoyl]morpholine-2-carboxylic acid
CID 154750600
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 19536190
2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 94868085
4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 47079281
4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile
CID 56810591
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95290966
3-[(2S)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 129427727

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 95582702) is 3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of 3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is AEEJUDOGPWCUAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-15(25-17-5-2-4-16(12-17)13-20)19(23)22-9-7-21(8-10-22)14-18-6-3-11-24-18/h2-6,11-12,15H,7-10,14H2,1H3/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 339.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 95582702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).