[4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone

C18H21N3O — CID 2970989

IUPAC[4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C18H21N3O/c22-18(17-6-9-19-10-7-17)21-14-12-20(13-15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10H,8,11-15H2
InChIKeyYPNKHTFLRJZTDM-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.08
Rot. Bonds4

About [4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone

[4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 2970989) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is [4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID2970989
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name[4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C18H21N3O/c22-18(17-6-9-19-10-7-17)21-14-12-20(13-15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10H,8,11-15H2
InChIKeyYPNKHTFLRJZTDM-UHFFFAOYSA-N
XLogP2.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone (CID 2970989) is [4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of [4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is YPNKHTFLRJZTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c22-18(17-6-9-19-10-7-17)21-14-12-20(13-15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10H,8,11-15H2.
What are the key properties of [4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone?
[4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 295.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethyl)piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 2970989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).