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

C32H34ClN3O4 — CID 18438183

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

methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate (PubChem CID 18438183) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
• PubChem CID: 18438183
• Molecular Formula: C32H34ClN3O4
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.22
• IUPAC Name: methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
• SMILES: CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1cccc(C(=O)OC)c1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H34ClN3O4/c1-3-4-15-36-27(30(33)34-31(36)25-10-6-5-7-11-25)22-35(20-23-9-8-12-26(18-23)32(37)38-2)21-24-13-14-28-29(19-24)40-17-16-39-28/h5-14,18-19H,3-4,15-17,20-22H2,1-2H3
• InChIKey: HOEDORFHAVHMGV-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 65.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate (CID 18438183) is methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate.

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

The canonical SMILES for methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1cccc(C(=O)OC)c1)Cc1ccc2c(c1)OCCO2.

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

The InChIKey is HOEDORFHAVHMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4/c1-3-4-15-36-27(30(33)34-31(36)25-10-6-5-7-11-25)22-35(20-23-9-8-12-26(18-23)32(37)38-2)21-24-13-14-28-29(19-24)40-17-16-39-28/h5-14,18-19H,3-4,15-17,20-22H2,1-2H3.

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

methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate has a molecular weight of 560.09 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 18438183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).