N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide

C21H26N4O3 — CID 5310509

IUPACN-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN1CCN(C(CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1
InChIInChI=1S/C21H26N4O3/c1-2-24-8-10-25(11-9-24)18(17-4-3-7-22-13-17)14-23-21(26)16-5-6-19-20(12-16)28-15-27-19/h3-7,12-13,18H,2,8-11,14-15H2,1H3,(H,23,26)
InChIKeyATNLYFXPJDSWFH-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.92
Rot. Bonds6

About N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 5310509) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID5310509
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN1CCN(C(CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1
InChIInChI=1S/C21H26N4O3/c1-2-24-8-10-25(11-9-24)18(17-4-3-7-22-13-17)14-23-21(26)16-5-6-19-20(12-16)28-15-27-19/h3-7,12-13,18H,2,8-11,14-15H2,1H3,(H,23,26)
InChIKeyATNLYFXPJDSWFH-UHFFFAOYSA-N
XLogP1.92
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide (CID 5310509) is N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide is CCN1CCN(C(CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ATNLYFXPJDSWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-24-8-10-25(11-9-24)18(17-4-3-7-22-13-17)14-23-21(26)16-5-6-19-20(12-16)28-15-27-19/h3-7,12-13,18H,2,8-11,14-15H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5310509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).