N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

C23H31ClN4O2+2 — CID 9434468

About N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9434468) has the molecular formula C23H31ClN4O2+2 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 9434468
• Molecular Formula: C23H31ClN4O2+2
• Molecular Weight: 430.98 g/mol
• Exact Mass: 430.21
• IUPAC Name: N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: C[C@@H](c1ccccc1)N(C)C(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccccc2Cl)CC1
• InChI: InChI=1S/C23H29ClN4O2/c1-18(19-8-4-3-5-9-19)26(2)23(30)17-28-14-12-27(13-15-28)16-22(29)25-21-11-7-6-10-20(21)24/h3-11,18H,12-17H2,1-2H3,(H,25,29)/p+2/t18-/m0/s1
• InChIKey: NSJAWYUDBINFTJ-SFHVURJKSA-P
• XLogP: 0.28
• TPSA: 58.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.98
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 9434468) is N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is C[C@@H](c1ccccc1)N(C)C(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccccc2Cl)CC1.

What is the InChIKey of N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is NSJAWYUDBINFTJ-SFHVURJKSA-P. The full InChI is InChI=1S/C23H29ClN4O2/c1-18(19-8-4-3-5-9-19)26(2)23(30)17-28-14-12-27(13-15-28)16-22(29)25-21-11-7-6-10-20(21)24/h3-11,18H,12-17H2,1-2H3,(H,25,29)/p+2/t18-/m0/s1.

What are the key properties of N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?

N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 430.98 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9434468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).