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

C26H28N4O4 — CID 3236983

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccccc1N1CCN(C(CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1
InChIInChI=1S/C26H28N4O4/c1-32-23-7-3-2-6-21(23)29-11-13-30(14-12-29)22(20-5-4-10-27-16-20)17-28-26(31)19-8-9-24-25(15-19)34-18-33-24/h2-10,15-16,22H,11-14,17-18H2,1H3,(H,28,31)
InChIKeyAGNBJHMUTSKESE-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.11
Rot. Bonds7

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

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3236983) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3236983
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccccc1N1CCN(C(CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1
InChIInChI=1S/C26H28N4O4/c1-32-23-7-3-2-6-21(23)29-11-13-30(14-12-29)22(20-5-4-10-27-16-20)17-28-26(31)19-8-9-24-25(15-19)34-18-33-24/h2-10,15-16,22H,11-14,17-18H2,1H3,(H,28,31)
InChIKeyAGNBJHMUTSKESE-UHFFFAOYSA-N
XLogP3.11
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide (CID 3236983) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide is COc1ccccc1N1CCN(C(CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AGNBJHMUTSKESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-32-23-7-3-2-6-21(23)29-11-13-30(14-12-29)22(20-5-4-10-27-16-20)17-28-26(31)19-8-9-24-25(15-19)34-18-33-24/h2-10,15-16,22H,11-14,17-18H2,1H3,(H,28,31).
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3236983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).