[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone

C20H23N3O4 — CID 2574204

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
SMILESCCOc1ncccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23N3O4/c1-2-25-19-16(4-3-7-21-19)20(24)23-10-8-22(9-11-23)13-15-5-6-17-18(12-15)27-14-26-17/h3-7,12H,2,8-11,13-14H2,1H3
InChIKeyNKLRQKLKOXOFNG-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.17
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone (PubChem CID 2574204) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
PubChem CID2574204
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
SMILESCCOc1ncccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23N3O4/c1-2-25-19-16(4-3-7-21-19)20(24)23-10-8-22(9-11-23)13-15-5-6-17-18(12-15)27-14-26-17/h3-7,12H,2,8-11,13-14H2,1H3
InChIKeyNKLRQKLKOXOFNG-UHFFFAOYSA-N
XLogP2.17
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone (CID 2574204) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone is CCOc1ncccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
The InChIKey is NKLRQKLKOXOFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-25-19-16(4-3-7-21-19)20(24)23-10-8-22(9-11-23)13-15-5-6-17-18(12-15)27-14-26-17/h3-7,12H,2,8-11,13-14H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone has a molecular weight of 369.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethoxy-3-pyridinyl)methanone is sourced from PubChem (CID 2574204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).