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

C35H46N4O4 — CID 90985934

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

2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide (PubChem CID 90985934) has the molecular formula C35H46N4O4 and a molecular weight of 586.78 g/mol. Its IUPAC name is 2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
• PubChem CID: 90985934
• Molecular Formula: C35H46N4O4
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.35
• IUPAC Name: 2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
• SMILES: CCCOc1ccc(CN(C(=O)COc2ccc(CNCc3ccc(N(C)C)cc3)cc2)C2CCCCNC2=O)cc1C
• InChI: InChI=1S/C35H46N4O4/c1-5-20-42-33-18-13-29(21-26(33)2)24-39(32-8-6-7-19-37-35(32)41)34(40)25-43-31-16-11-28(12-17-31)23-36-22-27-9-14-30(15-10-27)38(3)4/h9-18,21,32,36H,5-8,19-20,22-25H2,1-4H3,(H,37,41)
• InChIKey: IXPXVBTZRWBXMC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide (CID 90985934) is 2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide.

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

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

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

The InChIKey is IXPXVBTZRWBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-5-20-42-33-18-13-29(21-26(33)2)24-39(32-8-6-7-19-37-35(32)41)34(40)25-43-31-16-11-28(12-17-31)23-36-22-27-9-14-30(15-10-27)38(3)4/h9-18,21,32,36H,5-8,19-20,22-25H2,1-4H3,(H,37,41).

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

2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide has a molecular weight of 586.78 g/mol, XLogP of 5.22, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide is sourced from PubChem (CID 90985934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).