N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide

C31H40N2O3 — CID 40877913

About N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide

N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide (PubChem CID 40877913) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide
• PubChem CID: 40877913
• Molecular Formula: C31H40N2O3
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.30
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide
• SMILES: CCC(=O)N(CC[C@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)Cc1ccc(N(C)C)cc1
• InChI: InChI=1S/C31H40N2O3/c1-7-31(34)33(22-24-12-16-26(17-13-24)32(4)5)21-20-28(29-10-8-9-11-30(29)35-6)25-14-18-27(19-15-25)36-23(2)3/h8-19,23,28H,7,20-22H2,1-6H3/t28-/m1/s1
• InChIKey: AKFILMQBRLZLEO-MUUNZHRXSA-N
• XLogP: 6.51
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	6.51
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-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide (CID 40877913) is N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide is CCC(=O)N(CC[C@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)Cc1ccc(N(C)C)cc1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide?

The InChIKey is AKFILMQBRLZLEO-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-7-31(34)33(22-24-12-16-26(17-13-24)32(4)5)21-20-28(29-10-8-9-11-30(29)35-6)25-14-18-27(19-15-25)36-23(2)3/h8-19,23,28H,7,20-22H2,1-6H3/t28-/m1/s1.

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide?

N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide has a molecular weight of 488.67 g/mol, XLogP of 6.51, 12 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-[(3R)-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propyl]propanamide is sourced from PubChem (CID 40877913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).