1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea

C34H37N5O — CID 59826138

About 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea

1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea (PubChem CID 59826138) has the molecular formula C34H37N5O and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
• PubChem CID: 59826138
• Molecular Formula: C34H37N5O
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.30
• IUPAC Name: 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
• SMILES: C[C@H](NC(=O)N(CCCn1ccnc1)Cc1ccc(CNCc2ccccc2)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C34H37N5O/c1-27(32-14-7-12-31-11-5-6-13-33(31)32)37-34(40)39(21-8-20-38-22-19-35-26-38)25-30-17-15-29(16-18-30)24-36-23-28-9-3-2-4-10-28/h2-7,9-19,22,26-27,36H,8,20-21,23-25H2,1H3,(H,37,40)/t27-/m0/s1
• InChIKey: JTXGSFYDCVJGHC-MHZLTWQESA-N
• XLogP: 6.69
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

The IUPAC name of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea (CID 59826138) is 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea.

What is the SMILES notation for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

The canonical SMILES for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea is C[C@H](NC(=O)N(CCCn1ccnc1)Cc1ccc(CNCc2ccccc2)cc1)c1cccc2ccccc12.

What is the InChIKey of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

The InChIKey is JTXGSFYDCVJGHC-MHZLTWQESA-N. The full InChI is InChI=1S/C34H37N5O/c1-27(32-14-7-12-31-11-5-6-13-33(31)32)37-34(40)39(21-8-20-38-22-19-35-26-38)25-30-17-15-29(16-18-30)24-36-23-28-9-3-2-4-10-28/h2-7,9-19,22,26-27,36H,8,20-21,23-25H2,1H3,(H,37,40)/t27-/m0/s1.

What are the key properties of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?

1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea has a molecular weight of 531.70 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea is sourced from PubChem (CID 59826138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).