2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide

C33H40ClN3O4 — CID 91450378

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

2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide (PubChem CID 91450378) has the molecular formula C33H40ClN3O4 and a molecular weight of 578.15 g/mol. Its IUPAC name is 2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
• PubChem CID: 91450378
• Molecular Formula: C33H40ClN3O4
• Molecular Weight: 578.15 g/mol
• Exact Mass: 577.27
• IUPAC Name: 2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
• SMILES: CCCOc1ccc(CN(C(=O)COc2ccc(CNCc3ccc(Cl)cc3)cc2)C2CCCCNC2=O)cc1C
• InChI: InChI=1S/C33H40ClN3O4/c1-3-18-40-31-16-11-27(19-24(31)2)22-37(30-6-4-5-17-36-33(30)39)32(38)23-41-29-14-9-26(10-15-29)21-35-20-25-7-12-28(34)13-8-25/h7-16,19,30,35H,3-6,17-18,20-23H2,1-2H3,(H,36,39)
• InChIKey: DHPZDSYOXGOFAD-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.15
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide (CID 91450378) is 2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide.

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

The canonical SMILES for 2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide is CCCOc1ccc(CN(C(=O)COc2ccc(CNCc3ccc(Cl)cc3)cc2)C2CCCCNC2=O)cc1C.

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

The InChIKey is DHPZDSYOXGOFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O4/c1-3-18-40-31-16-11-27(19-24(31)2)22-37(30-6-4-5-17-36-33(30)39)32(38)23-41-29-14-9-26(10-15-29)21-35-20-25-7-12-28(34)13-8-25/h7-16,19,30,35H,3-6,17-18,20-23H2,1-2H3,(H,36,39).

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

2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide has a molecular weight of 578.15 g/mol, XLogP of 5.80, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide is sourced from PubChem (CID 91450378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).