1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone

C20H28N4O3 — CID 155508976

About 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone

1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 155508976) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone
• PubChem CID: 155508976
• Molecular Formula: C20H28N4O3
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.22
• IUPAC Name: 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone
• SMILES: COc1cccc(CC(=O)N2CCO[C@@H](CN(C)C)[C@@H]2c2cnn(C)c2)c1
• InChI: InChI=1S/C20H28N4O3/c1-22(2)14-18-20(16-12-21-23(3)13-16)24(8-9-27-18)19(25)11-15-6-5-7-17(10-15)26-4/h5-7,10,12-13,18,20H,8-9,11,14H2,1-4H3/t18-,20-/m0/s1
• InChIKey: QVBVESUJQUWUEY-ICSRJNTNSA-N
• XLogP: 1.50
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone?

The IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone (CID 155508976) is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone?

The canonical SMILES for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCO[C@@H](CN(C)C)[C@@H]2c2cnn(C)c2)c1.

What is the InChIKey of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone?

The InChIKey is QVBVESUJQUWUEY-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-22(2)14-18-20(16-12-21-23(3)13-16)24(8-9-27-18)19(25)11-15-6-5-7-17(10-15)26-4/h5-7,10,12-13,18,20H,8-9,11,14H2,1-4H3/t18-,20-/m0/s1.

What are the key properties of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone?

1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 372.47 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 155508976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).