(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol

C22H25N3O3 — CID 51492800

About (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol (PubChem CID 51492800) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
• PubChem CID: 51492800
• Molecular Formula: C22H25N3O3
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.19
• IUPAC Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
• SMILES: Cc1nccn1-c1ccc(CN(Cc2ccc3c(c2)OCO3)C[C@H](C)O)cc1
• InChI: InChI=1S/C22H25N3O3/c1-16(26)12-24(14-19-5-8-21-22(11-19)28-15-27-21)13-18-3-6-20(7-4-18)25-10-9-23-17(25)2/h3-11,16,26H,12-15H2,1-2H3/t16-/m0/s1
• InChIKey: WLOCZLTUWMNWSP-INIZCTEOSA-N
• XLogP: 3.29
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol?

The IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol (CID 51492800) is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol is Cc1nccn1-c1ccc(CN(Cc2ccc3c(c2)OCO3)C[C@H](C)O)cc1.

What is the InChIKey of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol?

The InChIKey is WLOCZLTUWMNWSP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-16(26)12-24(14-19-5-8-21-22(11-19)28-15-27-21)13-18-3-6-20(7-4-18)25-10-9-23-17(25)2/h3-11,16,26H,12-15H2,1-2H3/t16-/m0/s1.

What are the key properties of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol?

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol has a molecular weight of 379.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol is sourced from PubChem (CID 51492800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).