3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide

C29H34N4O3 — CID 43821453

About 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide

3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide (PubChem CID 43821453) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide
• PubChem CID: 43821453
• Molecular Formula: C29H34N4O3
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.26
• IUPAC Name: 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide
• SMILES: CC(C)C(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C29H34N4O3/c1-22(2)28(29(35)31-25-10-12-26(13-11-25)32-15-17-36-18-16-32)33(21-24-9-6-14-30-20-24)27(34)19-23-7-4-3-5-8-23/h3-14,20,22,28H,15-19,21H2,1-2H3,(H,31,35)
• InChIKey: XPBWHRDGKQPYDE-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide?

The IUPAC name of 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide (CID 43821453) is 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide.

What is the SMILES notation for 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide?

The canonical SMILES for 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide is CC(C)C(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)Cc1ccccc1.

What is the InChIKey of 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide?

The InChIKey is XPBWHRDGKQPYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-22(2)28(29(35)31-25-10-12-26(13-11-25)32-15-17-36-18-16-32)33(21-24-9-6-14-30-20-24)27(34)19-23-7-4-3-5-8-23/h3-14,20,22,28H,15-19,21H2,1-2H3,(H,31,35).

What are the key properties of 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide?

3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide has a molecular weight of 486.62 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-(4-morpholin-4-ylphenyl)-2-[(2-phenylacetyl)-(pyridin-3-ylmethyl)amino]butanamide is sourced from PubChem (CID 43821453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).