4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride

C24H35Cl2N3O4 — CID 21300857

About 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride

4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride (PubChem CID 21300857) has the molecular formula C24H35Cl2N3O4 and a molecular weight of 500.47 g/mol. Its IUPAC name is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride.

Molecular Properties

• Compound Name: 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride
• PubChem CID: 21300857
• Molecular Formula: C24H35Cl2N3O4
• Molecular Weight: 500.47 g/mol
• Exact Mass: 499.20
• IUPAC Name: 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride
• SMILES: CC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1.Cl.Cl
• InChI: InChI=1S/C24H33N3O4.2ClH/c1-19(2)31-22-10-8-21(9-11-22)25(3)15-12-24(28)13-16-26(17-14-24)18-20-6-4-5-7-23(20)27(29)30;;/h4-11,19,28H,12-18H2,1-3H3;2*1H
• InChIKey: HOTCVXQTIXRNMZ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 79.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride?

The IUPAC name of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride (CID 21300857) is 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride.

What is the SMILES notation for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride?

The canonical SMILES for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride is CC(C)Oc1ccc(N(C)CCC2(O)CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1.Cl.Cl.

What is the InChIKey of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride?

The InChIKey is HOTCVXQTIXRNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4.2ClH/c1-19(2)31-22-10-8-21(9-11-22)25(3)15-12-24(28)13-16-26(17-14-24)18-20-6-4-5-7-23(20)27(29)30;;/h4-11,19,28H,12-18H2,1-3H3;2*1H.

What are the key properties of 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride?

4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride has a molecular weight of 500.47 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 21300857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).