acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one

C37H50N4O7 — CID 161311880

About acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one

acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 161311880) has the molecular formula C37H50N4O7 and a molecular weight of 662.83 g/mol. Its IUPAC name is acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 161311880
• Molecular Formula: C37H50N4O7
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.37
• IUPAC Name: acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one
• SMILES: C.CC(=O)O.CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(-c5ccccc5)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C34H42N4O5.C2H4O2.CH4/c1-26(2)25-42-33-24-31(12-13-32(33)38(40)41)43-30-14-18-37(19-15-30)34(39)16-17-35-20-22-36(23-21-35)29-10-8-28(9-11-29)27-6-4-3-5-7-27;1-2(3)4;/h3-13,24,26,30H,14-23,25H2,1-2H3;1H3,(H,3,4);1H4
• InChIKey: QKRIXLSPHBWRKT-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 125.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one?

The IUPAC name of acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one (CID 161311880) is acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one is C.CC(=O)O.CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(-c5ccccc5)cc4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one?

The InChIKey is QKRIXLSPHBWRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5.C2H4O2.CH4/c1-26(2)25-42-33-24-31(12-13-32(33)38(40)41)43-30-14-18-37(19-15-30)34(39)16-17-35-20-22-36(23-21-35)29-10-8-28(9-11-29)27-6-4-3-5-7-27;1-2(3)4;/h3-13,24,26,30H,14-23,25H2,1-2H3;1H3,(H,3,4);1H4.

What are the key properties of acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one?

acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 662.83 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;methane;1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-(4-phenylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 161311880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).