1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea

C20H25N3O2 — CID 100861608

About 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea

1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 100861608) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea
• PubChem CID: 100861608
• Molecular Formula: C20H25N3O2
• Molecular Weight: 339.44 g/mol
• Exact Mass: 339.19
• IUPAC Name: 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea
• SMILES: C[C@@H]1Cc2ccccc2[C@H]1NC(=O)NC[C@@H](CO)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-14-10-16-6-2-3-8-18(16)19(14)23-20(25)22-12-15(13-24)11-17-7-4-5-9-21-17/h2-9,14-15,19,24H,10-13H2,1H3,(H2,22,23,25)/t14-,15+,19+/m1/s1
• InChIKey: LHMQERASQMYGEJ-VCBZYWHSSA-N
• XLogP: 2.47
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.44
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea?

The IUPAC name of 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea (CID 100861608) is 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea.

What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea?

The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea is C[C@@H]1Cc2ccccc2[C@H]1NC(=O)NC[C@@H](CO)Cc1ccccn1.

What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea?

The InChIKey is LHMQERASQMYGEJ-VCBZYWHSSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-10-16-6-2-3-8-18(16)19(14)23-20(25)22-12-15(13-24)11-17-7-4-5-9-21-17/h2-9,14-15,19,24H,10-13H2,1H3,(H2,22,23,25)/t14-,15+,19+/m1/s1.

What are the key properties of 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea?

1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 339.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 100861608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).