N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide

C30H49ClN6O2 — CID 75153510

About N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide

N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide (PubChem CID 75153510) has the molecular formula C30H49ClN6O2 and a molecular weight of 561.22 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide
• PubChem CID: 75153510
• Molecular Formula: C30H49ClN6O2
• Molecular Weight: 561.22 g/mol
• Exact Mass: 560.36
• IUPAC Name: N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide
• SMILES: CC(C)CN(C1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC2CCCCN2)CC1)N1CCN(C)CC1
• InChI: InChI=1S/C30H49ClN6O2/c1-23(2)22-37(36-18-16-34(3)17-19-36)27-11-14-35(15-12-27)30(39)28(20-24-7-9-25(31)10-8-24)33-29(38)21-26-6-4-5-13-32-26/h7-10,23,26-28,32H,4-6,11-22H2,1-3H3,(H,33,38)
• InChIKey: WXIRFFNXTRRILY-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 71.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.22
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide?

The IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide (CID 75153510) is N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide.

What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide?

The canonical SMILES for N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide is CC(C)CN(C1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC2CCCCN2)CC1)N1CCN(C)CC1.

What is the InChIKey of N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide?

The InChIKey is WXIRFFNXTRRILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49ClN6O2/c1-23(2)22-37(36-18-16-34(3)17-19-36)27-11-14-35(15-12-27)30(39)28(20-24-7-9-25(31)10-8-24)33-29(38)21-26-6-4-5-13-32-26/h7-10,23,26-28,32H,4-6,11-22H2,1-3H3,(H,33,38).

What are the key properties of N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide?

N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide has a molecular weight of 561.22 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide is sourced from PubChem (CID 75153510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).