(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

C22H31N5O2+2 — CID 8546799

About (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 8546799) has the molecular formula C22H31N5O2+2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
• PubChem CID: 8546799
• Molecular Formula: C22H31N5O2+2
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.25
• IUPAC Name: (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
• SMILES: Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
• InChI: InChI=1S/C22H29N5O2/c1-17-7-9-19(10-8-17)24-21(28)16-25(3)22(29)18(2)26-12-14-27(15-13-26)20-6-4-5-11-23-20/h4-11,18H,12-16H2,1-3H3,(H,24,28)/p+2/t18-/m0/s1
• InChIKey: PCCLROOCKYGVKQ-SFHVURJKSA-P
• XLogP: -0.00
• TPSA: 71.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?

The IUPAC name of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (CID 8546799) is (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.

What is the SMILES notation for (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?

The canonical SMILES for (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH+]2CCN(c3cccc[nH+]3)CC2)cc1.

What is the InChIKey of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?

The InChIKey is PCCLROOCKYGVKQ-SFHVURJKSA-P. The full InChI is InChI=1S/C22H29N5O2/c1-17-7-9-19(10-8-17)24-21(28)16-25(3)22(29)18(2)26-12-14-27(15-13-26)20-6-4-5-11-23-20/h4-11,18H,12-16H2,1-3H3,(H,24,28)/p+2/t18-/m0/s1.

What are the key properties of (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?

(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 397.52 g/mol, XLogP of -0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8546799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).