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

C26H28N4O4 — CID 3239264

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(N2CCN(C(CNC(=O)c3ccc4c(c3)OCO4)c3cccnc3)CC2)cc1
InChIInChI=1S/C26H28N4O4/c1-32-22-7-5-21(6-8-22)29-11-13-30(14-12-29)23(20-3-2-10-27-16-20)17-28-26(31)19-4-9-24-25(15-19)34-18-33-24/h2-10,15-16,23H,11-14,17-18H2,1H3,(H,28,31)
InChIKeyRAZVKIFESPAAHQ-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.11
Rot. Bonds7

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

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3239264) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3239264
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(N2CCN(C(CNC(=O)c3ccc4c(c3)OCO4)c3cccnc3)CC2)cc1
InChIInChI=1S/C26H28N4O4/c1-32-22-7-5-21(6-8-22)29-11-13-30(14-12-29)23(20-3-2-10-27-16-20)17-28-26(31)19-4-9-24-25(15-19)34-18-33-24/h2-10,15-16,23H,11-14,17-18H2,1H3,(H,28,31)
InChIKeyRAZVKIFESPAAHQ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide (CID 3239264) is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(N2CCN(C(CNC(=O)c3ccc4c(c3)OCO4)c3cccnc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RAZVKIFESPAAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-32-22-7-5-21(6-8-22)29-11-13-30(14-12-29)23(20-3-2-10-27-16-20)17-28-26(31)19-4-9-24-25(15-19)34-18-33-24/h2-10,15-16,23H,11-14,17-18H2,1H3,(H,28,31).
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(4-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-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3239264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).