N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid

C21H33F3N4O3 — CID 155827916

IUPACN,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CCC2(CC1)CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O.C2HF3O2/c1-21(2)18(24)14-16-4-6-19(7-5-16)8-11-23(12-9-19)15-17-20-10-13-22(17)3;3-2(4,5)1(6)7/h10,13,16H,4-9,11-12,14-15H2,1-3H3;(H,6,7)
InChIKeyWGZANHGNOPHMAW-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.30
Rot. Bonds4

About N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155827916) has the molecular formula C21H33F3N4O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155827916
Molecular FormulaC21H33F3N4O3
Molecular Weight446.51 g/mol
Exact Mass446.25
IUPAC NameN,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CCC2(CC1)CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O.C2HF3O2/c1-21(2)18(24)14-16-4-6-19(7-5-16)8-11-23(12-9-19)15-17-20-10-13-22(17)3;3-2(4,5)1(6)7/h10,13,16H,4-9,11-12,14-15H2,1-3H3;(H,6,7)
InChIKeyWGZANHGNOPHMAW-UHFFFAOYSA-N
XLogP3.30
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155827916) is N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CC1CCC2(CC1)CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is WGZANHGNOPHMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.C2HF3O2/c1-21(2)18(24)14-16-4-6-19(7-5-16)8-11-23(12-9-19)15-17-20-10-13-22(17)3;3-2(4,5)1(6)7/h10,13,16H,4-9,11-12,14-15H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.51 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).