1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea

C33H42N6O2 — CID 69189353

About 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea

1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea (PubChem CID 69189353) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
• PubChem CID: 69189353
• Molecular Formula: C33H42N6O2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.34
• IUPAC Name: 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
• SMILES: C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CCN(C)c2ncc[nH]2)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C33H42N6O2/c1-26(30-10-5-8-29-7-3-4-9-31(29)30)36-33(40)39(19-6-18-38-21-23-41-24-22-38)25-28-13-11-27(12-14-28)15-20-37(2)32-34-16-17-35-32/h3-5,7-14,16-17,26H,6,15,18-25H2,1-2H3,(H,34,35)(H,36,40)/t26-/m0/s1
• InChIKey: RQTYXOUJDZINRG-SANMLTNESA-N
• XLogP: 5.24
• TPSA: 76.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

The IUPAC name of 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea (CID 69189353) is 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea.

What is the SMILES notation for 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

The canonical SMILES for 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea is C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CCN(C)c2ncc[nH]2)cc1)c1cccc2ccccc12.

What is the InChIKey of 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

The InChIKey is RQTYXOUJDZINRG-SANMLTNESA-N. The full InChI is InChI=1S/C33H42N6O2/c1-26(30-10-5-8-29-7-3-4-9-31(29)30)36-33(40)39(19-6-18-38-21-23-41-24-22-38)25-28-13-11-27(12-14-28)15-20-37(2)32-34-16-17-35-32/h3-5,7-14,16-17,26H,6,15,18-25H2,1-2H3,(H,34,35)(H,36,40)/t26-/m0/s1.

What are the key properties of 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea has a molecular weight of 554.74 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea is sourced from PubChem (CID 69189353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).