N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide

C18H32N4O2 — CID 95308961

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide (PubChem CID 95308961) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide
• PubChem CID: 95308961
• Molecular Formula: C18H32N4O2
• Molecular Weight: 336.48 g/mol
• Exact Mass: 336.25
• IUPAC Name: N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide
• SMILES: CC(C)(C)[C@@H](O)CN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1
• InChI: InChI=1S/C18H32N4O2/c1-17(2,3)15(23)11-21-7-9-22(10-8-21)12-16(24)20-18(4,13-19)14-5-6-14/h14-15,23H,5-12H2,1-4H3,(H,20,24)/t15-,18+/m0/s1
• InChIKey: QZPNBLNFIZBRLP-MAUKXSAKSA-N
• XLogP: 0.82
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.48
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide (CID 95308961) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide is CC(C)(C)[C@@H](O)CN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1.

What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide?

The InChIKey is QZPNBLNFIZBRLP-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-17(2,3)15(23)11-21-7-9-22(10-8-21)12-16(24)20-18(4,13-19)14-5-6-14/h14-15,23H,5-12H2,1-4H3,(H,20,24)/t15-,18+/m0/s1.

What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide?

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide has a molecular weight of 336.48 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 95308961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).