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

C18H21N3O2 — CID 780197

IUPAC[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCOc1ccccc1CN1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C18H21N3O2/c1-23-17-5-3-2-4-16(17)14-20-10-12-21(13-11-20)18(22)15-6-8-19-9-7-15/h2-9H,10-14H2,1H3
InChIKeyNBHRMMLXTUXRIW-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.05
Rot. Bonds4

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

[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 780197) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID780197
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCOc1ccccc1CN1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C18H21N3O2/c1-23-17-5-3-2-4-16(17)14-20-10-12-21(13-11-20)18(22)15-6-8-19-9-7-15/h2-9H,10-14H2,1H3
InChIKeyNBHRMMLXTUXRIW-UHFFFAOYSA-N
XLogP2.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone (CID 780197) is [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone is COc1ccccc1CN1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is NBHRMMLXTUXRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-17-5-3-2-4-16(17)14-20-10-12-21(13-11-20)18(22)15-6-8-19-9-7-15/h2-9H,10-14H2,1H3.
What are the key properties of [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 311.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 780197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).