1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol

C23H31N4O3+ — CID 4872754

About 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol

1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 4872754) has the molecular formula C23H31N4O3+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 4872754
• Molecular Formula: C23H31N4O3+
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.24
• IUPAC Name: 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
• SMILES: [H]/N=c1\n(CC[NH+]2CCOCC2)c2ccccc2n1CC(O)COc1ccccc1C
• InChI: InChI=1S/C23H30N4O3/c1-18-6-2-5-9-22(18)30-17-19(28)16-27-21-8-4-3-7-20(21)26(23(27)24)11-10-25-12-14-29-15-13-25/h2-9,19,24,28H,10-17H2,1H3/p+1/b24-23+
• InChIKey: BNLJCHZXULDCKX-WCWDXBQESA-O
• XLogP: 0.59
• TPSA: 76.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol?

The IUPAC name of 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol (CID 4872754) is 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol.

What is the SMILES notation for 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol?

The canonical SMILES for 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol is [H]/N=c1\n(CC[NH+]2CCOCC2)c2ccccc2n1CC(O)COc1ccccc1C.

What is the InChIKey of 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol?

The InChIKey is BNLJCHZXULDCKX-WCWDXBQESA-O. The full InChI is InChI=1S/C23H30N4O3/c1-18-6-2-5-9-22(18)30-17-19(28)16-27-21-8-4-3-7-20(21)26(23(27)24)11-10-25-12-14-29-15-13-25/h2-9,19,24,28H,10-17H2,1H3/p+1/b24-23+.

What are the key properties of 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol?

1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 411.53 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-imino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 4872754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).