2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C17H26F3N3O3 — CID 118742905

IUPAC2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCOC1CC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O.C2HF3O2/c1-3-19-13-10-15(11-13)4-7-18(8-5-15)12-14-16-6-9-17(14)2;3-2(4,5)1(6)7/h6,9,13H,3-5,7-8,10-12H2,1-2H3;(H,6,7)
InChIKeyKFAKFVIRHKZFBA-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.83
Rot. Bonds4

About 2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 118742905) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID118742905
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC Name2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCOC1CC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O.C2HF3O2/c1-3-19-13-10-15(11-13)4-7-18(8-5-15)12-14-16-6-9-17(14)2;3-2(4,5)1(6)7/h6,9,13H,3-5,7-8,10-12H2,1-2H3;(H,6,7)
InChIKeyKFAKFVIRHKZFBA-UHFFFAOYSA-N
XLogP2.83
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate
CID 42096266
2-Ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane
CID 97451228
7-[(1-Methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane
CID 97451248
2-Methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane
CID 97451267
7-[(1-Methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742915
2-Methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742917
7-[(1-Methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118744424
2-[(1-Methylimidazol-2-yl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746911
Ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
CID 60718616
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid
CID 63126953
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137285
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137483

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 118742905) is 2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is CCOC1CC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is KFAKFVIRHKZFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.C2HF3O2/c1-3-19-13-10-15(11-13)4-7-18(8-5-15)12-14-16-6-9-17(14)2;3-2(4,5)1(6)7/h6,9,13H,3-5,7-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of 2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 377.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).