N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide

C29H42N2O3 — CID 40927445

About N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide

N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide (PubChem CID 40927445) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
• PubChem CID: 40927445
• Molecular Formula: C29H42N2O3
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.32
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
• SMILES: CCC(=O)N(CC[C@@]1(c2ccccc2OC)CCO[C@@H](C(C)C)C1)Cc1ccc(N(C)C)cc1
• InChI: InChI=1S/C29H42N2O3/c1-7-28(32)31(21-23-12-14-24(15-13-23)30(4)5)18-16-29(17-19-34-27(20-29)22(2)3)25-10-8-9-11-26(25)33-6/h8-15,22,27H,7,16-21H2,1-6H3/t27-,29-/m1/s1
• InChIKey: NUNZVQCWCLIKRE-XRKRLSELSA-N
• XLogP: 5.66
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	5.66
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-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide (CID 40927445) is N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide is CCC(=O)N(CC[C@@]1(c2ccccc2OC)CCO[C@@H](C(C)C)C1)Cc1ccc(N(C)C)cc1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide?

The InChIKey is NUNZVQCWCLIKRE-XRKRLSELSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-7-28(32)31(21-23-12-14-24(15-13-23)30(4)5)18-16-29(17-19-34-27(20-29)22(2)3)25-10-8-9-11-26(25)33-6/h8-15,22,27H,7,16-21H2,1-6H3/t27-,29-/m1/s1.

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide?

N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide has a molecular weight of 466.67 g/mol, XLogP of 5.66, 10 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-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide is sourced from PubChem (CID 40927445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).