1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea

C19H24N4O2 — CID 99823873

About 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea (PubChem CID 99823873) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea.

Molecular Properties

• Compound Name: 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea
• PubChem CID: 99823873
• Molecular Formula: C19H24N4O2
• Molecular Weight: 340.43 g/mol
• Exact Mass: 340.19
• IUPAC Name: 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea
• SMILES: O=C(NCc1cccc(Cn2ccnc2)c1)N[C@@H]1C[C@H]2OCCC[C@H]12
• InChI: InChI=1S/C19H24N4O2/c24-19(22-17-10-18-16(17)5-2-8-25-18)21-11-14-3-1-4-15(9-14)12-23-7-6-20-13-23/h1,3-4,6-7,9,13,16-18H,2,5,8,10-12H2,(H2,21,22,24)/t16-,17-,18-/m1/s1
• InChIKey: ABHYOYNAXAHRGT-KZNAEPCWSA-N
• XLogP: 2.30
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.43
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea?

The IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea (CID 99823873) is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea.

What is the SMILES notation for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea?

The canonical SMILES for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea is O=C(NCc1cccc(Cn2ccnc2)c1)N[C@@H]1C[C@H]2OCCC[C@H]12.

What is the InChIKey of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea?

The InChIKey is ABHYOYNAXAHRGT-KZNAEPCWSA-N. The full InChI is InChI=1S/C19H24N4O2/c24-19(22-17-10-18-16(17)5-2-8-25-18)21-11-14-3-1-4-15(9-14)12-23-7-6-20-13-23/h1,3-4,6-7,9,13,16-18H,2,5,8,10-12H2,(H2,21,22,24)/t16-,17-,18-/m1/s1.

What are the key properties of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea?

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea has a molecular weight of 340.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea is sourced from PubChem (CID 99823873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).