1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride

C24H32ClN3O3 — CID 138959186

About 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride

1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride (PubChem CID 138959186) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
• PubChem CID: 138959186
• Molecular Formula: C24H32ClN3O3
• Molecular Weight: 445.99 g/mol
• Exact Mass: 445.21
• IUPAC Name: 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride
• SMILES: COc1cccc(C(NCC(O)COc2cc(C)cc(C)c2C)c2nccn2C)c1.Cl
• InChI: InChI=1S/C24H31N3O3.ClH/c1-16-11-17(2)18(3)22(12-16)30-15-20(28)14-26-23(24-25-9-10-27(24)4)19-7-6-8-21(13-19)29-5;/h6-13,20,23,26,28H,14-15H2,1-5H3;1H
• InChIKey: PBHDFJAVIYROLZ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 68.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.99
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?

The IUPAC name of 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride (CID 138959186) is 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride.

What is the SMILES notation for 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?

The canonical SMILES for 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride is COc1cccc(C(NCC(O)COc2cc(C)cc(C)c2C)c2nccn2C)c1.Cl.

What is the InChIKey of 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?

The InChIKey is PBHDFJAVIYROLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.ClH/c1-16-11-17(2)18(3)22(12-16)30-15-20(28)14-26-23(24-25-9-10-27(24)4)19-7-6-8-21(13-19)29-5;/h6-13,20,23,26,28H,14-15H2,1-5H3;1H.

What are the key properties of 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride?

1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 445.99 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-(2,3,5-trimethylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 138959186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).