1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one)

C72H160N14O8 — CID 161006480

About 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one)

1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one) (PubChem CID 161006480) has the molecular formula C72H160N14O8 and a molecular weight of 1350.16 g/mol. Its IUPAC name is 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one).

Molecular Properties

• Compound Name: 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one)
• PubChem CID: 161006480
• Molecular Formula: C72H160N14O8
• Molecular Weight: 1350.16 g/mol
• Exact Mass: 1349.25
• IUPAC Name: 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one)
• SMILES: C.C.C.C.C.C.C.CC(C)C(=O)CCN.CC(C)C(=O)CCN1CCNCC1.CC(C)C(=O)CN.CC(C)C(=O)CN1CCNCC1.CC(C)C(=O)N1CCNCC1.CC(C)C(=O)N1CCNCC1.CC(C)CC(=O)N1CCNCC1.CC(C)CCC(=O)N1CCNCC1
• InChI: InChI=1S/2C10H20N2O.2C9H18N2O.2C8H16N2O.C6H13NO.C5H11NO.7CH4/c1-9(2)10(13)3-6-12-7-4-11-5-8-12;1-9(2)3-4-10(13)12-7-5-11-6-8-12;1-8(2)9(12)7-11-5-3-10-4-6-11;1-8(2)7-9(12)11-5-3-10-4-6-11;2*1-7(2)8(11)10-5-3-9-4-6-10;1-5(2)6(8)3-4-7;1-4(2)5(7)3-6;;;;;;;/h2*9,11H,3-8H2,1-2H3;2*8,10H,3-7H2,1-2H3;2*7,9H,3-6H2,1-2H3;5H,3-4,7H2,1-2H3;4H,3,6H2,1-2H3;7*1H4
• InChIKey: TWOKZCRRGZQDNF-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 280.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1350.16
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one)?

The IUPAC name of 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one) (CID 161006480) is 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one).

What is the SMILES notation for 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one)?

The canonical SMILES for 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one) is C.C.C.C.C.C.C.CC(C)C(=O)CCN.CC(C)C(=O)CCN1CCNCC1.CC(C)C(=O)CN.CC(C)C(=O)CN1CCNCC1.CC(C)C(=O)N1CCNCC1.CC(C)C(=O)N1CCNCC1.CC(C)CC(=O)N1CCNCC1.CC(C)CCC(=O)N1CCNCC1.

What is the InChIKey of 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one)?

The InChIKey is TWOKZCRRGZQDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20N2O.2C9H18N2O.2C8H16N2O.C6H13NO.C5H11NO.7CH4/c1-9(2)10(13)3-6-12-7-4-11-5-8-12;1-9(2)3-4-10(13)12-7-5-11-6-8-12;1-8(2)9(12)7-11-5-3-10-4-6-11;1-8(2)7-9(12)11-5-3-10-4-6-11;2*1-7(2)8(11)10-5-3-9-4-6-10;1-5(2)6(8)3-4-7;1-4(2)5(7)3-6;;;;;;;/h2*9,11H,3-8H2,1-2H3;2*8,10H,3-7H2,1-2H3;2*7,9H,3-6H2,1-2H3;5H,3-4,7H2,1-2H3;4H,3,6H2,1-2H3;7*1H4.

What are the key properties of 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one)?

1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one) has a molecular weight of 1350.16 g/mol, XLogP of 7.27, 19 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-methylbutan-2-one;1-amino-4-methylpentan-3-one;methane;3-methyl-1-piperazin-1-ylbutan-1-one;3-methyl-1-piperazin-1-ylbutan-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-piperazin-1-ylpentan-3-one;bis(2-methyl-1-piperazin-1-ylpropan-1-one) is sourced from PubChem (CID 161006480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).