1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea

C19H32N6O3 — CID 155505891

About 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea

1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea (PubChem CID 155505891) has the molecular formula C19H32N6O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea
• PubChem CID: 155505891
• Molecular Formula: C19H32N6O3
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.25
• IUPAC Name: 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea
• SMILES: CN(C)C(=O)NCC(=O)N1CCO[C@@H](CN2CCCCC2)[C@@H]1c1cnn(C)c1
• InChI: InChI=1S/C19H32N6O3/c1-22(2)19(27)20-12-17(26)25-9-10-28-16(14-24-7-5-4-6-8-24)18(25)15-11-21-23(3)13-15/h11,13,16,18H,4-10,12,14H2,1-3H3,(H,20,27)/t16-,18-/m0/s1
• InChIKey: PJKNNHNVHLTGRT-WMZOPIPTSA-N
• XLogP: 0.45
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.50
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea?

The IUPAC name of 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea (CID 155505891) is 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea.

What is the SMILES notation for 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea?

The canonical SMILES for 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea is CN(C)C(=O)NCC(=O)N1CCO[C@@H](CN2CCCCC2)[C@@H]1c1cnn(C)c1.

What is the InChIKey of 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea?

The InChIKey is PJKNNHNVHLTGRT-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H32N6O3/c1-22(2)19(27)20-12-17(26)25-9-10-28-16(14-24-7-5-4-6-8-24)18(25)15-11-21-23(3)13-15/h11,13,16,18H,4-10,12,14H2,1-3H3,(H,20,27)/t16-,18-/m0/s1.

What are the key properties of 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea?

1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea has a molecular weight of 392.50 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea is sourced from PubChem (CID 155505891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).