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

C27H34ClN3O3 — CID 18438415

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

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxypropan-1-amine (PubChem CID 18438415) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 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)-3-methoxypropan-1-amine.

Molecular Properties

• Compound Name: N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxypropan-1-amine
• PubChem CID: 18438415
• Molecular Formula: C27H34ClN3O3
• Molecular Weight: 484.04 g/mol
• Exact Mass: 483.23
• IUPAC Name: N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxypropan-1-amine
• SMILES: CCCCn1c(-c2ccccc2)nc(Cl)c1CN(CCCOC)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H34ClN3O3/c1-3-4-14-31-23(26(28)29-27(31)22-9-6-5-7-10-22)20-30(13-8-15-32-2)19-21-11-12-24-25(18-21)34-17-16-33-24/h5-7,9-12,18H,3-4,8,13-17,19-20H2,1-2H3
• InChIKey: ABTSUCFGRJGQPD-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.04
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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)-3-methoxypropan-1-amine?

The IUPAC name of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxypropan-1-amine (CID 18438415) is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxypropan-1-amine.

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)-3-methoxypropan-1-amine?

The canonical SMILES for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxypropan-1-amine is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(CCCOC)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)-3-methoxypropan-1-amine?

The InChIKey is ABTSUCFGRJGQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-3-4-14-31-23(26(28)29-27(31)22-9-6-5-7-10-22)20-30(13-8-15-32-2)19-21-11-12-24-25(18-21)34-17-16-33-24/h5-7,9-12,18H,3-4,8,13-17,19-20H2,1-2H3.

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)-3-methoxypropan-1-amine?

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxypropan-1-amine has a molecular weight of 484.04 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 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)-3-methoxypropan-1-amine is sourced from PubChem (CID 18438415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).