2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride

C23H27Cl2N5O4 — CID 22004382

About 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride

2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride (PubChem CID 22004382) has the molecular formula C23H27Cl2N5O4 and a molecular weight of 508.41 g/mol. Its IUPAC name is 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride.

Molecular Properties

• Compound Name: 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride
• PubChem CID: 22004382
• Molecular Formula: C23H27Cl2N5O4
• Molecular Weight: 508.41 g/mol
• Exact Mass: 507.14
• IUPAC Name: 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride
• SMILES: COc1ccc(CNc2nnc(N3CCC(CCO)CC3)c3ccc([N+](=O)[O-])cc23)cc1Cl.Cl
• InChI: InChI=1S/C23H26ClN5O4.ClH/c1-33-21-5-2-16(12-20(21)24)14-25-22-19-13-17(29(31)32)3-4-18(19)23(27-26-22)28-9-6-15(7-10-28)8-11-30;/h2-5,12-13,15,30H,6-11,14H2,1H3,(H,25,26);1H
• InChIKey: JMZVNUCZMAENNI-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 113.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
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 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride?

The IUPAC name of 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride (CID 22004382) is 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride.

What is the SMILES notation for 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride?

The canonical SMILES for 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride is COc1ccc(CNc2nnc(N3CCC(CCO)CC3)c3ccc([N+](=O)[O-])cc23)cc1Cl.Cl.

What is the InChIKey of 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride?

The InChIKey is JMZVNUCZMAENNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4.ClH/c1-33-21-5-2-16(12-20(21)24)14-25-22-19-13-17(29(31)32)3-4-18(19)23(27-26-22)28-9-6-15(7-10-28)8-11-30;/h2-5,12-13,15,30H,6-11,14H2,1H3,(H,25,26);1H.

What are the key properties of 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride?

2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride has a molecular weight of 508.41 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidin-4-yl]ethanol;hydrochloride is sourced from PubChem (CID 22004382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).