4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

C13H22F3N3O4 — CID 68531633

IUPAC4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)NC1CCC(C(N)=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21N3O2.C2HF3O2/c1-14(2)7-10(15)13-9-5-3-8(4-6-9)11(12)16;3-2(4,5)1(6)7/h8-9H,3-7H2,1-2H3,(H2,12,16)(H,13,15);(H,6,7)
InChIKeyICJCKHIQXVZJOB-UHFFFAOYSA-N
MW341.33 g/mol
LogP0.34
Rot. Bonds4

About 4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68531633) has the molecular formula C13H22F3N3O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68531633
Molecular FormulaC13H22F3N3O4
Molecular Weight341.33 g/mol
Exact Mass341.16
IUPAC Name4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)NC1CCC(C(N)=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H21N3O2.C2HF3O2/c1-14(2)7-10(15)13-9-5-3-8(4-6-9)11(12)16;3-2(4,5)1(6)7/h8-9H,3-7H2,1-2H3,(H2,12,16)(H,13,15);(H,6,7)
InChIKeyICJCKHIQXVZJOB-UHFFFAOYSA-N
XLogP0.34
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Aminoazetidin-1-yl)-cyclohexylmethanone;2,2,2-trifluoroacetic acid
CID 170910355
N-[(2S)-1-amino-1-oxopropan-2-yl]-4,4-difluorocyclohexane-1-carboxamide
CID 75484149
methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 22880356
5-amino-2-[(2-aminoacetyl)-methylamino]-N-(2-cyclohexylethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 23299294
tert-butyl-[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 67190913
[(2S)-3-cyclohexyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 67192808
2-amino-2-cyclohexyl-N-(2-cyclohexylethyl)acetamide;2,2,2-trifluoroacetic acid
CID 67205424
(2S)-2-amino-2-cyclohexyl-N,N-dimethylacetamide trifluoroacetate
CID 67431155
(2R,4R)-N-ethyl-4-methylpiperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67812892
4-(Dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68529946
(2S)-2-amino-2-cyclohexyl-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 68634219
4-(Ethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68961561

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 68531633) is 4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CC(=O)NC1CCC(C(N)=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ICJCKHIQXVZJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2.C2HF3O2/c1-14(2)7-10(15)13-9-5-3-8(4-6-9)11(12)16;3-2(4,5)1(6)7/h8-9H,3-7H2,1-2H3,(H2,12,16)(H,13,15);(H,6,7).
What are the key properties of 4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 341.33 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)acetyl]amino]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68531633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).