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

C32H47ClN6O2 — CID 75153425

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

3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 75153425) has the molecular formula C32H47ClN6O2 and a molecular weight of 583.22 g/mol. Its IUPAC name is 3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
• PubChem CID: 75153425
• Molecular Formula: C32H47ClN6O2
• Molecular Weight: 583.22 g/mol
• Exact Mass: 582.34
• IUPAC Name: 3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
• SMILES: CC(C)CN(C1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC(N)c2ccccc2)CC1)N1CCN(C)CC1
• InChI: InChI=1S/C32H47ClN6O2/c1-24(2)23-39(38-19-17-36(3)18-20-38)28-13-15-37(16-14-28)32(41)30(21-25-9-11-27(33)12-10-25)35-31(40)22-29(34)26-7-5-4-6-8-26/h4-12,24,28-30H,13-23,34H2,1-3H3,(H,35,40)
• InChIKey: ZEHVCROMJAIQBT-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 85.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.22
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide (CID 75153425) is 3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide.

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

The canonical SMILES for 3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide is CC(C)CN(C1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CC(N)c2ccccc2)CC1)N1CCN(C)CC1.

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

The InChIKey is ZEHVCROMJAIQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47ClN6O2/c1-24(2)23-39(38-19-17-36(3)18-20-38)28-13-15-37(16-14-28)32(41)30(21-25-9-11-27(33)12-10-25)35-31(40)22-29(34)26-7-5-4-6-8-26/h4-12,24,28-30H,13-23,34H2,1-3H3,(H,35,40).

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

3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 583.22 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 75153425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).