2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide

C26H30N6O2 — CID 659633

IUPAC2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N6O2/c1-34-17-7-12-28-26(33)21(18-27)24-25(30-23-11-6-5-10-22(23)29-24)32-15-13-31(14-16-32)19-20-8-3-2-4-9-20/h2-6,8-11,21H,7,12-17,19H2,1H3,(H,28,33)
InChIKeyCWBDUBBIAAMUBW-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.71
Rot. Bonds9

About 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide

2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide (PubChem CID 659633) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide
PubChem CID659633
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H30N6O2/c1-34-17-7-12-28-26(33)21(18-27)24-25(30-23-11-6-5-10-22(23)29-24)32-15-13-31(14-16-32)19-20-8-3-2-4-9-20/h2-6,8-11,21H,7,12-17,19H2,1H3,(H,28,33)
InChIKeyCWBDUBBIAAMUBW-UHFFFAOYSA-N
XLogP2.71
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide (CID 659633) is 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide is COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide?
The InChIKey is CWBDUBBIAAMUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-34-17-7-12-28-26(33)21(18-27)24-25(30-23-11-6-5-10-22(23)29-24)32-15-13-31(14-16-32)19-20-8-3-2-4-9-20/h2-6,8-11,21H,7,12-17,19H2,1H3,(H,28,33).
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide?
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide has a molecular weight of 458.57 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 659633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).