4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide

C25H32ClN3O4 — CID 57432188

About 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide

4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 57432188) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
• PubChem CID: 57432188
• Molecular Formula: C25H32ClN3O4
• Molecular Weight: 474.00 g/mol
• Exact Mass: 473.21
• IUPAC Name: 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
• SMILES: Cc1cc(CN2CCOC(C(=O)N(Cc3ccc4c(c3)OCCO4)CC(C)C)C2)cc(Cl)n1
• InChI: InChI=1S/C25H32ClN3O4/c1-17(2)13-29(15-19-4-5-21-22(11-19)33-9-8-32-21)25(30)23-16-28(6-7-31-23)14-20-10-18(3)27-24(26)12-20/h4-5,10-12,17,23H,6-9,13-16H2,1-3H3
• InChIKey: FJDOVKXNYUINEC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.00
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?

The IUPAC name of 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide (CID 57432188) is 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide.

What is the SMILES notation for 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?

The canonical SMILES for 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide is Cc1cc(CN2CCOC(C(=O)N(Cc3ccc4c(c3)OCCO4)CC(C)C)C2)cc(Cl)n1.

What is the InChIKey of 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?

The InChIKey is FJDOVKXNYUINEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-17(2)13-29(15-19-4-5-21-22(11-19)33-9-8-32-21)25(30)23-16-28(6-7-31-23)14-20-10-18(3)27-24(26)12-20/h4-5,10-12,17,23H,6-9,13-16H2,1-3H3.

What are the key properties of 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide?

4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 474.00 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 57432188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).