methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one

C29H42N4O5 — CID 157195095

About methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one

methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one (PubChem CID 157195095) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one
• PubChem CID: 157195095
• Molecular Formula: C29H42N4O5
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.32
• IUPAC Name: methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one
• SMILES: C.COc1cc(NC2CCN(C(=O)CCN3CCC(OCc4ccc(C)cc4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H38N4O5.CH4/c1-21-3-5-22(6-4-21)20-37-25-11-14-30(15-12-25)16-13-28(33)31-17-9-23(10-18-31)29-24-7-8-26(32(34)35)27(19-24)36-2;/h3-8,19,23,25,29H,9-18,20H2,1-2H3;1H4
• InChIKey: AQDOYBVEMCTPHQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 97.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one?

The IUPAC name of methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one (CID 157195095) is methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one.

What is the SMILES notation for methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one?

The canonical SMILES for methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one is C.COc1cc(NC2CCN(C(=O)CCN3CCC(OCc4ccc(C)cc4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one?

The InChIKey is AQDOYBVEMCTPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5.CH4/c1-21-3-5-22(6-4-21)20-37-25-11-14-30(15-12-25)16-13-28(33)31-17-9-23(10-18-31)29-24-7-8-26(32(34)35)27(19-24)36-2;/h3-8,19,23,25,29H,9-18,20H2,1-2H3;1H4.

What are the key properties of methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one?

methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one has a molecular weight of 526.68 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 157195095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).