1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea

C19H30N4O2 — CID 129332704

About 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea

1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea (PubChem CID 129332704) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea
• PubChem CID: 129332704
• Molecular Formula: C19H30N4O2
• Molecular Weight: 346.48 g/mol
• Exact Mass: 346.24
• IUPAC Name: 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea
• SMILES: CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(=O)NCC[C@H]1CCCO1
• InChI: InChI=1S/C19H30N4O2/c1-22-11-8-16(18(22)15-5-3-9-20-13-15)14-23(2)19(24)21-10-7-17-6-4-12-25-17/h3,5,9,13,16-18H,4,6-8,10-12,14H2,1-2H3,(H,21,24)/t16-,17+,18-/m0/s1
• InChIKey: LEXPSTQSNSWYGL-KSZLIROESA-N
• XLogP: 2.28
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.48
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea?

The IUPAC name of 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea (CID 129332704) is 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea.

What is the SMILES notation for 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea?

The canonical SMILES for 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea is CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(=O)NCC[C@H]1CCCO1.

What is the InChIKey of 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea?

The InChIKey is LEXPSTQSNSWYGL-KSZLIROESA-N. The full InChI is InChI=1S/C19H30N4O2/c1-22-11-8-16(18(22)15-5-3-9-20-13-15)14-23(2)19(24)21-10-7-17-6-4-12-25-17/h3,5,9,13,16-18H,4,6-8,10-12,14H2,1-2H3,(H,21,24)/t16-,17+,18-/m0/s1.

What are the key properties of 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea?

1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea has a molecular weight of 346.48 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 129332704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).