2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine

C40H46Cl2N4O2 — CID 67421707

About 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine

2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine (PubChem CID 67421707) has the molecular formula C40H46Cl2N4O2 and a molecular weight of 685.74 g/mol. Its IUPAC name is 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine.

Molecular Properties

• Compound Name: 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine
• PubChem CID: 67421707
• Molecular Formula: C40H46Cl2N4O2
• Molecular Weight: 685.74 g/mol
• Exact Mass: 684.30
• IUPAC Name: 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine
• SMILES: CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.CC(N)c1ccccc1
• InChI: InChI=1S/C32H35Cl2N3O2.C8H11N/c1-23(38)35-31(25-11-7-4-8-12-25)15-17-37(18-16-31)22-27-20-32(27,26-13-14-28(33)29(34)19-26)30(39)36(2)21-24-9-5-3-6-10-24;1-7(9)8-5-3-2-4-6-8/h3-14,19,27H,15-18,20-22H2,1-2H3,(H,35,38);2-7H,9H2,1H3
• InChIKey: XZZWQJJMBXVTGN-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine?

The IUPAC name of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine (CID 67421707) is 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine.

What is the SMILES notation for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine?

The canonical SMILES for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine is CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.CC(N)c1ccccc1.

What is the InChIKey of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine?

The InChIKey is XZZWQJJMBXVTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N3O2.C8H11N/c1-23(38)35-31(25-11-7-4-8-12-25)15-17-37(18-16-31)22-27-20-32(27,26-13-14-28(33)29(34)19-26)30(39)36(2)21-24-9-5-3-6-10-24;1-7(9)8-5-3-2-4-6-8/h3-14,19,27H,15-18,20-22H2,1-2H3,(H,35,38);2-7H,9H2,1H3.

What are the key properties of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine?

2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine has a molecular weight of 685.74 g/mol, XLogP of 7.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine is sourced from PubChem (CID 67421707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).