2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one

C20H34N4O — CID 56891421

About 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one

2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one (PubChem CID 56891421) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one
• PubChem CID: 56891421
• Molecular Formula: C20H34N4O
• Molecular Weight: 346.52 g/mol
• Exact Mass: 346.27
• IUPAC Name: 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one
• SMILES: CCC(CC)C(=O)N1CCC2(CCN(Cc3nc[nH]c3C)CC2)CC1
• InChI: InChI=1S/C20H34N4O/c1-4-17(5-2)19(25)24-12-8-20(9-13-24)6-10-23(11-7-20)14-18-16(3)21-15-22-18/h15,17H,4-14H2,1-3H3,(H,21,22)
• InChIKey: VBQGWFIQQJAWAG-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.52
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one?

The IUPAC name of 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one (CID 56891421) is 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one.

What is the SMILES notation for 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one?

The canonical SMILES for 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one is CCC(CC)C(=O)N1CCC2(CCN(Cc3nc[nH]c3C)CC2)CC1.

What is the InChIKey of 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one?

The InChIKey is VBQGWFIQQJAWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-4-17(5-2)19(25)24-12-8-20(9-13-24)6-10-23(11-7-20)14-18-16(3)21-15-22-18/h15,17H,4-14H2,1-3H3,(H,21,22).

What are the key properties of 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one?

2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one has a molecular weight of 346.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[9-[(5-methyl-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]butan-1-one is sourced from PubChem (CID 56891421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).