4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide

C29H40ClN3O4 — CID 10230184

About 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide

4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide (PubChem CID 10230184) has the molecular formula C29H40ClN3O4 and a molecular weight of 530.11 g/mol. Its IUPAC name is 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide
• PubChem CID: 10230184
• Molecular Formula: C29H40ClN3O4
• Molecular Weight: 530.11 g/mol
• Exact Mass: 529.27
• IUPAC Name: 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCC(C(C)=O)(c3ccc(Cl)cc3)CC2)cc1OCCN(C(C)C)C(C)C
• InChI: InChI=1S/C29H40ClN3O4/c1-20(2)33(21(3)4)17-18-37-27-19-25(11-12-26(27)36-6)31-28(35)32-15-13-29(14-16-32,22(5)34)23-7-9-24(30)10-8-23/h7-12,19-21H,13-18H2,1-6H3,(H,31,35)
• InChIKey: AKLMWRKAHAWYTD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.11
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide?

The IUPAC name of 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide (CID 10230184) is 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide?

The canonical SMILES for 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide is COc1ccc(NC(=O)N2CCC(C(C)=O)(c3ccc(Cl)cc3)CC2)cc1OCCN(C(C)C)C(C)C.

What is the InChIKey of 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide?

The InChIKey is AKLMWRKAHAWYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O4/c1-20(2)33(21(3)4)17-18-37-27-19-25(11-12-26(27)36-6)31-28(35)32-15-13-29(14-16-32,22(5)34)23-7-9-24(30)10-8-23/h7-12,19-21H,13-18H2,1-6H3,(H,31,35).

What are the key properties of 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide?

4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide has a molecular weight of 530.11 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-4-(4-chlorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]piperidine-1-carboxamide is sourced from PubChem (CID 10230184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).