2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride

C31H42Cl3N3O3 — CID 18677187

About 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride

2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride (PubChem CID 18677187) has the molecular formula C31H42Cl3N3O3 and a molecular weight of 611.05 g/mol. Its IUPAC name is 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride
• PubChem CID: 18677187
• Molecular Formula: C31H42Cl3N3O3
• Molecular Weight: 611.05 g/mol
• Exact Mass: 609.23
• IUPAC Name: 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride
• SMILES: Cc1cc(C)cc(CC(=O)N2CCOC(CCN3CCC(C(C)(C)C(N)=O)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1.Cl
• InChI: InChI=1S/C31H41Cl2N3O3.ClH/c1-21-15-22(2)17-23(16-21)18-28(37)36-13-14-39-31(20-36,25-5-6-26(32)27(33)19-25)9-12-35-10-7-24(8-11-35)30(3,4)29(34)38;/h5-6,15-17,19,24H,7-14,18,20H2,1-4H3,(H2,34,38);1H
• InChIKey: FBDPDEKLEOCDEJ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.05
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride?

The IUPAC name of 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride (CID 18677187) is 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride.

What is the SMILES notation for 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride?

The canonical SMILES for 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride is Cc1cc(C)cc(CC(=O)N2CCOC(CCN3CCC(C(C)(C)C(N)=O)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1.Cl.

What is the InChIKey of 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride?

The InChIKey is FBDPDEKLEOCDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Cl2N3O3.ClH/c1-21-15-22(2)17-23(16-21)18-28(37)36-13-14-39-31(20-36,25-5-6-26(32)27(33)19-25)9-12-35-10-7-24(8-11-35)30(3,4)29(34)38;/h5-6,15-17,19,24H,7-14,18,20H2,1-4H3,(H2,34,38);1H.

What are the key properties of 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride?

2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride has a molecular weight of 611.05 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 18677187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).