1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea

C25H40N4O3 — CID 124840254

About 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea

1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea (PubChem CID 124840254) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea
• PubChem CID: 124840254
• Molecular Formula: C25H40N4O3
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.31
• IUPAC Name: 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea
• SMILES: CN(Cc1ccccc1NC(=O)NC[C@H]([C@H]1CCOC1)N1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C25H40N4O3/c1-28(22-8-3-2-4-9-22)18-20-7-5-6-10-23(20)27-25(30)26-17-24(21-11-14-32-19-21)29-12-15-31-16-13-29/h5-7,10,21-22,24H,2-4,8-9,11-19H2,1H3,(H2,26,27,30)/t21-,24+/m0/s1
• InChIKey: RORZEEXYXKYXAP-XUZZJYLKSA-N
• XLogP: 3.31
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea?

The IUPAC name of 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea (CID 124840254) is 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea.

What is the SMILES notation for 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea?

The canonical SMILES for 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea is CN(Cc1ccccc1NC(=O)NC[C@H]([C@H]1CCOC1)N1CCOCC1)C1CCCCC1.

What is the InChIKey of 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea?

The InChIKey is RORZEEXYXKYXAP-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-28(22-8-3-2-4-9-22)18-20-7-5-6-10-23(20)27-25(30)26-17-24(21-11-14-32-19-21)29-12-15-31-16-13-29/h5-7,10,21-22,24H,2-4,8-9,11-19H2,1H3,(H2,26,27,30)/t21-,24+/m0/s1.

What are the key properties of 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea?

1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea has a molecular weight of 444.62 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]urea is sourced from PubChem (CID 124840254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).