methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride

C20H35ClN4O2 — CID 120845299

About methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride

methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride (PubChem CID 120845299) has the molecular formula C20H35ClN4O2 and a molecular weight of 398.98 g/mol. Its IUPAC name is methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride
• PubChem CID: 120845299
• Molecular Formula: C20H35ClN4O2
• Molecular Weight: 398.98 g/mol
• Exact Mass: 398.24
• IUPAC Name: methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride
• SMILES: CCn1ccnc1CN(CCC(C)(C)C(=O)OC)C1CC12CCNCC2.Cl
• InChI: InChI=1S/C20H34N4O2.ClH/c1-5-23-13-11-22-17(23)15-24(12-8-19(2,3)18(25)26-4)16-14-20(16)6-9-21-10-7-20;/h11,13,16,21H,5-10,12,14-15H2,1-4H3;1H
• InChIKey: MLKRYGZPPPGYEN-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.98
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride?

The IUPAC name of methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride (CID 120845299) is methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride.

What is the SMILES notation for methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride?

The canonical SMILES for methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride is CCn1ccnc1CN(CCC(C)(C)C(=O)OC)C1CC12CCNCC2.Cl.

What is the InChIKey of methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride?

The InChIKey is MLKRYGZPPPGYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.ClH/c1-5-23-13-11-22-17(23)15-24(12-8-19(2,3)18(25)26-4)16-14-20(16)6-9-21-10-7-20;/h11,13,16,21H,5-10,12,14-15H2,1-4H3;1H.

What are the key properties of methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride?

methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride has a molecular weight of 398.98 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride is sourced from PubChem (CID 120845299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).