tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone

C76H153N15O9S — CID 157459901

About tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone

tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone (PubChem CID 157459901) has the molecular formula C76H153N15O9S and a molecular weight of 1453.22 g/mol. Its IUPAC name is tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
• PubChem CID: 157459901
• Molecular Formula: C76H153N15O9S
• Molecular Weight: 1453.22 g/mol
• Exact Mass: 1452.17
• IUPAC Name: tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(CC(C)C)CC1.CC(C)C(=O)N1CCN(C)CC1.CC(C)C(=O)N1CCN(C)CC1.CC(C)C(=O)N1CCN(C)CC1.CC(C)C(=O)NC1CCN(C)CC1.CC(C)C(=O)NC1CCN(C)CC1.CC(C)CN1CCN(S(C)(=O)=O)CC1.CC1CCN(C(=O)C(C)C)CC1
• InChI: InChI=1S/3C10H20N2O.C10H19NO.C9H20N2O2S.3C9H18N2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13;2*1-8(2)10(13)11-9-4-6-12(3)7-5-9;1-8(2)10(12)11-6-4-9(3)5-7-11;1-9(2)8-10-4-6-11(7-5-10)14(3,12)13;3*1-8(2)9(12)11-6-4-10(3)5-7-11/h9H,4-8H2,1-3H3;2*8-9H,4-7H2,1-3H3,(H,11,13);8-9H,4-7H2,1-3H3;9H,4-8H2,1-3H3;3*8H,4-7H2,1-3H3
• InChIKey: BTUKFNKLQDIIBR-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 219.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.22
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?

The IUPAC name of tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone (CID 157459901) is tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone.

What is the SMILES notation for tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?

The canonical SMILES for tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(CC(C)C)CC1.CC(C)C(=O)N1CCN(C)CC1.CC(C)C(=O)N1CCN(C)CC1.CC(C)C(=O)N1CCN(C)CC1.CC(C)C(=O)NC1CCN(C)CC1.CC(C)C(=O)NC1CCN(C)CC1.CC(C)CN1CCN(S(C)(=O)=O)CC1.CC1CCN(C(=O)C(C)C)CC1.

What is the InChIKey of tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?

The InChIKey is BTUKFNKLQDIIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H20N2O.C10H19NO.C9H20N2O2S.3C9H18N2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13;2*1-8(2)10(13)11-9-4-6-12(3)7-5-9;1-8(2)10(12)11-6-4-9(3)5-7-11;1-9(2)8-10-4-6-11(7-5-10)14(3,12)13;3*1-8(2)9(12)11-6-4-10(3)5-7-11/h9H,4-8H2,1-3H3;2*8-9H,4-7H2,1-3H3,(H,11,13);8-9H,4-7H2,1-3H3;9H,4-8H2,1-3H3;3*8H,4-7H2,1-3H3.

What are the key properties of tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?

tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone has a molecular weight of 1453.22 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one);bis(2-methyl-N-(1-methylpiperidin-4-yl)propanamide);2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one;1-(2-methylpropyl)-4-methylsulfonylpiperazine;1-[4-(2-methylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 157459901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).