1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea

C20H25N3O2 — CID 95976867

About 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea

1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea (PubChem CID 95976867) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea
• PubChem CID: 95976867
• Molecular Formula: C20H25N3O2
• Molecular Weight: 339.44 g/mol
• Exact Mass: 339.19
• IUPAC Name: 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea
• SMILES: Cc1cc(C)c(CNC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c(=O)[nH]1
• InChI: InChI=1S/C20H25N3O2/c1-12-9-13(2)22-19(24)18(12)11-21-20(25)23-14(3)16-8-7-15-5-4-6-17(15)10-16/h7-10,14H,4-6,11H2,1-3H3,(H,22,24)(H2,21,23,25)/t14-/m0/s1
• InChIKey: OVGORQHQUFUGPK-AWEZNQCLSA-N
• XLogP: 3.04
• TPSA: 73.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.44
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea?

The IUPAC name of 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea (CID 95976867) is 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea.

What is the SMILES notation for 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea?

The canonical SMILES for 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea is Cc1cc(C)c(CNC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c(=O)[nH]1.

What is the InChIKey of 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea?

The InChIKey is OVGORQHQUFUGPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-12-9-13(2)22-19(24)18(12)11-21-20(25)23-14(3)16-8-7-15-5-4-6-17(15)10-16/h7-10,14H,4-6,11H2,1-3H3,(H,22,24)(H2,21,23,25)/t14-/m0/s1.

What are the key properties of 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea?

1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea has a molecular weight of 339.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea is sourced from PubChem (CID 95976867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).