9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

C19H32N4O2 — CID 70706434

IUPAC9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCn1ccnc1CN1CCC2(CCC(=O)N(CCCOC)C2)CC1
InChIInChI=1S/C19H32N4O2/c1-3-22-13-9-20-17(22)15-21-11-7-19(8-12-21)6-5-18(24)23(16-19)10-4-14-25-2/h9,13H,3-8,10-12,14-16H2,1-2H3
InChIKeyBUOGYGNXJDRMRY-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.14
Rot. Bonds7

About 9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70706434) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70706434
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCn1ccnc1CN1CCC2(CCC(=O)N(CCCOC)C2)CC1
InChIInChI=1S/C19H32N4O2/c1-3-22-13-9-20-17(22)15-21-11-7-19(8-12-21)6-5-18(24)23(16-19)10-4-14-25-2/h9,13H,3-8,10-12,14-16H2,1-2H3
InChIKeyBUOGYGNXJDRMRY-UHFFFAOYSA-N
XLogP2.14
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70706434) is 9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is CCn1ccnc1CN1CCC2(CCC(=O)N(CCCOC)C2)CC1.
What is the InChIKey of 9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BUOGYGNXJDRMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-3-22-13-9-20-17(22)15-21-11-7-19(8-12-21)6-5-18(24)23(16-19)10-4-14-25-2/h9,13H,3-8,10-12,14-16H2,1-2H3.
What are the key properties of 9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 348.49 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-ethylimidazol-2-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70706434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).