4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol

C₁₈H₂₇N₃O₃ — CID 143542611

About 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol

4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol (PubChem CID 143542611) has the molecular formula C₁₈H₂₇N₃O₃ and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
• PubChem CID: 143542611
• Molecular Formula: C₁₈H₂₇N₃O₃
• Molecular Weight: 333.43 g/mol
• Exact Mass: 333.21
• IUPAC Name: 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
• SMILES: CC1(N2CCC(Nc3ccccc3[N+](=O)[O-])CC2)CCC(O)CC1
• InChI: InChI=1S/C18H27N3O3/c1-18(10-6-15(22)7-11-18)20-12-8-14(9-13-20)19-16-4-2-3-5-17(16)21(23)24/h2-5,14-15,19,22H,6-13H2,1H3
• InChIKey: QICKXDCZNDAPSW-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 78.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.43
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?

The IUPAC name of 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol (CID 143542611) is 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?

The canonical SMILES for 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol is CC1(N2CCC(Nc3ccccc3[N+](=O)[O-])CC2)CCC(O)CC1.

What is the InChIKey of 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?

The InChIKey is QICKXDCZNDAPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(10-6-15(22)7-11-18)20-12-8-14(9-13-20)19-16-4-2-3-5-17(16)21(23)24/h2-5,14-15,19,22H,6-13H2,1H3.

What are the key properties of 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?

4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol has a molecular weight of 333.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 143542611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143542611 — identifiers, structure, computed properties (public domain)

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