2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide

C26H25N5O4 — CID 4897337

IUPAC2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide
SMILESCC(c1ccccc1)N1CCn2c(nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc32)C1
InChIInChI=1S/C26H25N5O4/c1-18(19-5-3-2-4-6-19)29-13-14-30-24-12-7-20(15-23(24)28-25(30)16-29)27-26(32)17-35-22-10-8-21(9-11-22)31(33)34/h2-12,15,18H,13-14,16-17H2,1H3,(H,27,32)
InChIKeyKRXSUNIDKLMXGS-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.54
Rot. Bonds7

About 2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide

2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide (PubChem CID 4897337) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide
PubChem CID4897337
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide
SMILESCC(c1ccccc1)N1CCn2c(nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc32)C1
InChIInChI=1S/C26H25N5O4/c1-18(19-5-3-2-4-6-19)29-13-14-30-24-12-7-20(15-23(24)28-25(30)16-29)27-26(32)17-35-22-10-8-21(9-11-22)31(33)34/h2-12,15,18H,13-14,16-17H2,1H3,(H,27,32)
InChIKeyKRXSUNIDKLMXGS-UHFFFAOYSA-N
XLogP4.54
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide?
The IUPAC name of 2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide (CID 4897337) is 2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide.
What is the SMILES notation for 2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide?
The canonical SMILES for 2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide is CC(c1ccccc1)N1CCn2c(nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc32)C1.
What is the InChIKey of 2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide?
The InChIKey is KRXSUNIDKLMXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-18(19-5-3-2-4-6-19)29-13-14-30-24-12-7-20(15-23(24)28-25(30)16-29)27-26(32)17-35-22-10-8-21(9-11-22)31(33)34/h2-12,15,18H,13-14,16-17H2,1H3,(H,27,32).
What are the key properties of 2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide?
2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide has a molecular weight of 471.52 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]acetamide is sourced from PubChem (CID 4897337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).