2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide

C35H45N3O4 — CID 91247038

About 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide

2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide (PubChem CID 91247038) has the molecular formula C35H45N3O4 and a molecular weight of 571.76 g/mol. Its IUPAC name is 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
• PubChem CID: 91247038
• Molecular Formula: C35H45N3O4
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.34
• IUPAC Name: 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
• SMILES: CCCOc1ccc(CN(C(=O)COc2cccc(CN(C)CCc3ccccc3)c2)C2CCCCNC2=O)cc1C
• InChI: InChI=1S/C35H45N3O4/c1-4-21-41-33-17-16-30(22-27(33)2)25-38(32-15-8-9-19-36-35(32)40)34(39)26-42-31-14-10-13-29(23-31)24-37(3)20-18-28-11-6-5-7-12-28/h5-7,10-14,16-17,22-23,32H,4,8-9,15,18-21,24-26H2,1-3H3,(H,36,40)
• InChIKey: LJBBPNKNQXKMAF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide?

The IUPAC name of 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide (CID 91247038) is 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide.

What is the SMILES notation for 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide?

The canonical SMILES for 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide is CCCOc1ccc(CN(C(=O)COc2cccc(CN(C)CCc3ccccc3)c2)C2CCCCNC2=O)cc1C.

What is the InChIKey of 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide?

The InChIKey is LJBBPNKNQXKMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O4/c1-4-21-41-33-17-16-30(22-27(33)2)25-38(32-15-8-9-19-36-35(32)40)34(39)26-42-31-14-10-13-29(23-31)24-37(3)20-18-28-11-6-5-7-12-28/h5-7,10-14,16-17,22-23,32H,4,8-9,15,18-21,24-26H2,1-3H3,(H,36,40).

What are the key properties of 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide?

2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide has a molecular weight of 571.76 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide is sourced from PubChem (CID 91247038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).