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

C25H26N4O3 — CID 3241850

IUPACN-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N4O3/c30-25(19-8-9-23-24(15-19)32-18-31-23)27-17-22(20-5-4-10-26-16-20)29-13-11-28(12-14-29)21-6-2-1-3-7-21/h1-10,15-16,22H,11-14,17-18H2,(H,27,30)
InChIKeySAPAEMOEEPGPLO-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.10
Rot. Bonds6

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

N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3241850) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3241850
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N4O3/c30-25(19-8-9-23-24(15-19)32-18-31-23)27-17-22(20-5-4-10-26-16-20)29-13-11-28(12-14-29)21-6-2-1-3-7-21/h1-10,15-16,22H,11-14,17-18H2,(H,27,30)
InChIKeySAPAEMOEEPGPLO-UHFFFAOYSA-N
XLogP3.10
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide (CID 3241850) is N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC(c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SAPAEMOEEPGPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-25(19-8-9-23-24(15-19)32-18-31-23)27-17-22(20-5-4-10-26-16-20)29-13-11-28(12-14-29)21-6-2-1-3-7-21/h1-10,15-16,22H,11-14,17-18H2,(H,27,30).
What are the key properties of N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3241850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).