1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone

C41H54N8O4 — CID 158606224

IUPAC1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESC.CC(C)c1ccc(CC(=O)N2CCN(c3ccc(N)cn3)CC2)cc1.CC(C)c1ccc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1
InChIInChI=1S/C20H24N4O3.C20H26N4O.CH4/c1-15(2)17-5-3-16(4-6-17)13-20(25)23-11-9-22(10-12-23)19-8-7-18(14-21-19)24(26)27;1-15(2)17-5-3-16(4-6-17)13-20(25)24-11-9-23(10-12-24)19-8-7-18(21)14-22-19;/h3-8,14-15H,9-13H2,1-2H3;3-8,14-15H,9-13,21H2,1-2H3;1H4
InChIKeyHWGLGKMDEMEXDY-UHFFFAOYSA-N
MW722.94 g/mol
LogP6.32
Rot. Bonds9

About 1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone

1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone (PubChem CID 158606224) has the molecular formula C41H54N8O4 and a molecular weight of 722.94 g/mol. Its IUPAC name is 1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
PubChem CID158606224
Molecular FormulaC41H54N8O4
Molecular Weight722.94 g/mol
Exact Mass722.43
IUPAC Name1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESC.CC(C)c1ccc(CC(=O)N2CCN(c3ccc(N)cn3)CC2)cc1.CC(C)c1ccc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1
InChIInChI=1S/C20H24N4O3.C20H26N4O.CH4/c1-15(2)17-5-3-16(4-6-17)13-20(25)23-11-9-22(10-12-23)19-8-7-18(14-21-19)24(26)27;1-15(2)17-5-3-16(4-6-17)13-20(25)24-11-9-23(10-12-24)19-8-7-18(21)14-22-19;/h3-8,14-15H,9-13H2,1-2H3;3-8,14-15H,9-13,21H2,1-2H3;1H4
InChIKeyHWGLGKMDEMEXDY-UHFFFAOYSA-N
XLogP6.32
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone (CID 158606224) is 1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone is C.CC(C)c1ccc(CC(=O)N2CCN(c3ccc(N)cn3)CC2)cc1.CC(C)c1ccc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1.
What is the InChIKey of 1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The InChIKey is HWGLGKMDEMEXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.C20H26N4O.CH4/c1-15(2)17-5-3-16(4-6-17)13-20(25)23-11-9-22(10-12-23)19-8-7-18(14-21-19)24(26)27;1-15(2)17-5-3-16(4-6-17)13-20(25)24-11-9-23(10-12-24)19-8-7-18(21)14-22-19;/h3-8,14-15H,9-13H2,1-2H3;3-8,14-15H,9-13,21H2,1-2H3;1H4.
What are the key properties of 1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone has a molecular weight of 722.94 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone;methane;1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 158606224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).