5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one

C27H29N5O2 — CID 91279356

About 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one

5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one (PubChem CID 91279356) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one
• PubChem CID: 91279356
• Molecular Formula: C27H29N5O2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one
• SMILES: O=c1[nH]c(NC(c2ccccc2)c2ccccc2)c(C2CCC=CO2)n1CCCn1ccnc1
• InChI: InChI=1S/C27H29N5O2/c33-27-30-26(29-24(21-10-3-1-4-11-21)22-12-5-2-6-13-22)25(23-14-7-8-19-34-23)32(27)17-9-16-31-18-15-28-20-31/h1-6,8,10-13,15,18-20,23-24,29H,7,9,14,16-17H2,(H,30,33)
• InChIKey: AOJCGWMARRFWTQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 76.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one?

The IUPAC name of 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one (CID 91279356) is 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one.

What is the SMILES notation for 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one?

The canonical SMILES for 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one is O=c1[nH]c(NC(c2ccccc2)c2ccccc2)c(C2CCC=CO2)n1CCCn1ccnc1.

What is the InChIKey of 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one?

The InChIKey is AOJCGWMARRFWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c33-27-30-26(29-24(21-10-3-1-4-11-21)22-12-5-2-6-13-22)25(23-14-7-8-19-34-23)32(27)17-9-16-31-18-15-28-20-31/h1-6,8,10-13,15,18-20,23-24,29H,7,9,14,16-17H2,(H,30,33).

What are the key properties of 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one?

5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one has a molecular weight of 455.56 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzhydrylamino)-4-(3,4-dihydro-2H-pyran-2-yl)-3-(3-imidazol-1-ylpropyl)-1H-imidazol-2-one is sourced from PubChem (CID 91279356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).