N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide

C29H36N2O6 — CID 11489067

About N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide (PubChem CID 11489067) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
• PubChem CID: 11489067
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
• SMILES: COc1ccc(CNC(=O)Cc2cccc(CC(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)cc1OC
• InChI: InChI=1S/C29H36N2O6/c1-19(30-17-26(34)23-8-9-25(33)24(15-23)18-32)11-20-5-4-6-21(12-20)14-29(35)31-16-22-7-10-27(36-2)28(13-22)37-3/h4-10,12-13,15,19,26,30,32-34H,11,14,16-18H2,1-3H3,(H,31,35)/t19?,26-/m0/s1
• InChIKey: NTFLYUSSXFOLEN-SYCQMTRVSA-N
• XLogP: 3.01
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide (CID 11489067) is N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide.

What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide is COc1ccc(CNC(=O)Cc2cccc(CC(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)cc1OC.

What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?

The InChIKey is NTFLYUSSXFOLEN-SYCQMTRVSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-19(30-17-26(34)23-8-9-25(33)24(15-23)18-32)11-20-5-4-6-21(12-20)14-29(35)31-16-22-7-10-27(36-2)28(13-22)37-3/h4-10,12-13,15,19,26,30,32-34H,11,14,16-18H2,1-3H3,(H,31,35)/t19?,26-/m0/s1.

What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?

N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide has a molecular weight of 508.62 g/mol, XLogP of 3.01, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide is sourced from PubChem (CID 11489067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).