N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide

C28H40N2O3 — CID 1147460

About N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide (PubChem CID 1147460) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide
• PubChem CID: 1147460
• Molecular Formula: C28H40N2O3
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.30
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide
• SMILES: COc1ccc([C@@H](CCN(Cc2ccc(N(C)C)cc2)C(C)=O)[C@@H]2CCOC(C)(C)C2)cc1
• InChI: InChI=1S/C28H40N2O3/c1-21(31)30(20-22-7-11-25(12-8-22)29(4)5)17-15-27(23-9-13-26(32-6)14-10-23)24-16-18-33-28(2,3)19-24/h7-14,24,27H,15-20H2,1-6H3/t24-,27-/m1/s1
• InChIKey: XDQPEGIICKELSP-SHQCIBLASA-N
• XLogP: 5.49
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide (CID 1147460) is N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide is COc1ccc([C@@H](CCN(Cc2ccc(N(C)C)cc2)C(C)=O)[C@@H]2CCOC(C)(C)C2)cc1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide?

The InChIKey is XDQPEGIICKELSP-SHQCIBLASA-N. The full InChI is InChI=1S/C28H40N2O3/c1-21(31)30(20-22-7-11-25(12-8-22)29(4)5)17-15-27(23-9-13-26(32-6)14-10-23)24-16-18-33-28(2,3)19-24/h7-14,24,27H,15-20H2,1-6H3/t24-,27-/m1/s1.

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide?

N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide has a molecular weight of 452.64 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 1147460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).