2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide

C33H41N3O4 — CID 25019813

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

2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 25019813) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• PubChem CID: 25019813
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: 2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• SMILES: CCCOc1ccc(CN(C(=O)COc2ccc(CN(C)c3ccccc3)cc2)[C@H]2CCCCNC2=O)cc1C
• InChI: InChI=1S/C33H41N3O4/c1-4-20-39-31-18-15-27(21-25(31)2)23-36(30-12-8-9-19-34-33(30)38)32(37)24-40-29-16-13-26(14-17-29)22-35(3)28-10-6-5-7-11-28/h5-7,10-11,13-18,21,30H,4,8-9,12,19-20,22-24H2,1-3H3,(H,34,38)/t30-/m0/s1
• InChIKey: XUIZAZNJCAVZBZ-PMERELPUSA-N
• XLogP: 5.50
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 25019813) is 2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide.

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

The canonical SMILES for 2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide is CCCOc1ccc(CN(C(=O)COc2ccc(CN(C)c3ccccc3)cc2)[C@H]2CCCCNC2=O)cc1C.

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

The InChIKey is XUIZAZNJCAVZBZ-PMERELPUSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-4-20-39-31-18-15-27(21-25(31)2)23-36(30-12-8-9-19-34-33(30)38)32(37)24-40-29-16-13-26(14-17-29)22-35(3)28-10-6-5-7-11-28/h5-7,10-11,13-18,21,30H,4,8-9,12,19-20,22-24H2,1-3H3,(H,34,38)/t30-/m0/s1.

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

2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 543.71 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 25019813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).