1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone

C32H34ClN3O3 — CID 90897276

About 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone

1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone (PubChem CID 90897276) has the molecular formula C32H34ClN3O3 and a molecular weight of 544.10 g/mol. Its IUPAC name is 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone
• PubChem CID: 90897276
• Molecular Formula: C32H34ClN3O3
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.23
• IUPAC Name: 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone
• SMILES: CCCCn1c(-c2ccccc2)nc(Cl)c1CC(NCc1ccc(C(C)=O)cc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H34ClN3O3/c1-3-4-16-36-28(31(33)35-32(36)25-8-6-5-7-9-25)20-27(26-14-15-29-30(19-26)39-18-17-38-29)34-21-23-10-12-24(13-11-23)22(2)37/h5-15,19,27,34H,3-4,16-18,20-21H2,1-2H3
• InChIKey: XLRZMGNALVOOFW-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone?

The IUPAC name of 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone (CID 90897276) is 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone?

The canonical SMILES for 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone is CCCCn1c(-c2ccccc2)nc(Cl)c1CC(NCc1ccc(C(C)=O)cc1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone?

The InChIKey is XLRZMGNALVOOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O3/c1-3-4-16-36-28(31(33)35-32(36)25-8-6-5-7-9-25)20-27(26-14-15-29-30(19-26)39-18-17-38-29)34-21-23-10-12-24(13-11-23)22(2)37/h5-15,19,27,34H,3-4,16-18,20-21H2,1-2H3.

What are the key properties of 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone?

1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone has a molecular weight of 544.10 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 90897276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).