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

C32H36ClN3O2 — CID 66757098

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

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine (PubChem CID 66757098) has the molecular formula C32H36ClN3O2 and a molecular weight of 530.11 g/mol. Its IUPAC name is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine.

Molecular Properties

• Compound Name: N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine
• PubChem CID: 66757098
• Molecular Formula: C32H36ClN3O2
• Molecular Weight: 530.11 g/mol
• Exact Mass: 529.25
• IUPAC Name: N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc(CC)cc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H36ClN3O2/c1-3-5-17-36-28(31(33)34-32(36)27-9-7-6-8-10-27)23-35(21-25-13-11-24(4-2)12-14-25)22-26-15-16-29-30(20-26)38-19-18-37-29/h6-16,20H,3-5,17-19,21-23H2,1-2H3
• InChIKey: GZAZBXXNDHMSKL-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.11
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine (CID 66757098) is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine.

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

The canonical SMILES for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc(CC)cc1)Cc1ccc2c(c1)OCCO2.

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

The InChIKey is GZAZBXXNDHMSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O2/c1-3-5-17-36-28(31(33)34-32(36)27-9-7-6-8-10-27)23-35(21-25-13-11-24(4-2)12-14-25)22-26-15-16-29-30(20-26)38-19-18-37-29/h6-16,20H,3-5,17-19,21-23H2,1-2H3.

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

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine has a molecular weight of 530.11 g/mol, XLogP of 7.54, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine is sourced from PubChem (CID 66757098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).