Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one

C₁₆H₂₇N₃O — CID 174443461

About Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one

Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 174443461) has the molecular formula C₁₆H₂₇N₃O and a molecular weight of 277.41 g/mol. Its IUPAC name is benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
• PubChem CID: 174443461
• Molecular Formula: C₁₆H₂₇N₃O
• Molecular Weight: 277.41 g/mol
• Exact Mass: 277.22
• IUPAC Name: benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
• SMILES: CCN[C@@H](C)C(=O)N1CCN(C)CC1.c1ccccc1
• InChI: InChI=1S/C10H21N3O.C6H6/c1-4-11-9(2)10(14)13-7-5-12(3)6-8-13;1-2-4-6-5-3-1/h9,11H,4-8H2,1-3H3;1-6H/t9-;/m0./s1
• InChIKey: ULAUNFSFSCKWSZ-FVGYRXGTSA-N
• XLogP: 1.45
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	277.41
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?

The IUPAC name of Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one (CID 174443461) is benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one.

What is the SMILES notation for Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?

The canonical SMILES for Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one is CCN[C@@H](C)C(=O)N1CCN(C)CC1.c1ccccc1.

What is the InChIKey of Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?

The InChIKey is ULAUNFSFSCKWSZ-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H21N3O.C6H6/c1-4-11-9(2)10(14)13-7-5-12(3)6-8-13;1-2-4-6-5-3-1/h9,11H,4-8H2,1-3H3;1-6H/t9-;/m0./s1.

What are the key properties of Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?

Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 277.41 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Benzene;(2S)-2-(ethylamino)-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 174443461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174443461 — identifiers, structure, computed properties (public domain)

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