1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea

C18H31N5O2 — CID 129340224

About 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea

1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 129340224) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
• PubChem CID: 129340224
• Molecular Formula: C18H31N5O2
• Molecular Weight: 349.48 g/mol
• Exact Mass: 349.25
• IUPAC Name: 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
• SMILES: CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)NC[C@H]1CCCO1
• InChI: InChI=1S/C18H31N5O2/c1-21-8-4-6-14(17(21)15-10-20-23(3)13-15)12-22(2)18(24)19-11-16-7-5-9-25-16/h10,13-14,16-17H,4-9,11-12H2,1-3H3,(H,19,24)/t14-,16+,17+/m0/s1
• InChIKey: XAVRUWHQFGPBKV-USXIJHARSA-N
• XLogP: 1.62
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.48
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?

The IUPAC name of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (CID 129340224) is 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea.

What is the SMILES notation for 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?

The canonical SMILES for 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea is CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)NC[C@H]1CCCO1.

What is the InChIKey of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?

The InChIKey is XAVRUWHQFGPBKV-USXIJHARSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-21-8-4-6-14(17(21)15-10-20-23(3)13-15)12-22(2)18(24)19-11-16-7-5-9-25-16/h10,13-14,16-17H,4-9,11-12H2,1-3H3,(H,19,24)/t14-,16+,17+/m0/s1.

What are the key properties of 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?

1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 349.48 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 129340224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).