2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide

C13H25F3IN5O — CID 111991736

IUPAC2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCN(CC(N)=O)CC1.I
InChIInChI=1S/C13H24F3N5O.HI/c1-2-18-12(19-6-5-13(14,15)16)20-10-3-7-21(8-4-10)9-11(17)22;/h10H,2-9H2,1H3,(H2,17,22)(H2,18,19,20);1H
InChIKeyMTFBLKRAVCTXSJ-UHFFFAOYSA-N
MW451.28 g/mol
LogP1.06
Rot. Bonds6

About 2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide

2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide (PubChem CID 111991736) has the molecular formula C13H25F3IN5O and a molecular weight of 451.28 g/mol. Its IUPAC name is 2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
PubChem CID111991736
Molecular FormulaC13H25F3IN5O
Molecular Weight451.28 g/mol
Exact Mass451.11
IUPAC Name2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CCN(CC(N)=O)CC1.I
InChIInChI=1S/C13H24F3N5O.HI/c1-2-18-12(19-6-5-13(14,15)16)20-10-3-7-21(8-4-10)9-11(17)22;/h10H,2-9H2,1H3,(H2,17,22)(H2,18,19,20);1H
InChIKeyMTFBLKRAVCTXSJ-UHFFFAOYSA-N
XLogP1.06
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111992127
N-[2-[[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111989722
1-(1-cyclopropylpiperidin-4-yl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111991796
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
CID 111992271
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 109404838
N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
CID 111915886
2-[4-[[N-ethyl-N'-(2-hydroxyethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111990760
1-ethyl-3-(4-phenylcyclohexyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111992588
1-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096
3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111019734
2-[4-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 111991714

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide?
The IUPAC name of 2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide (CID 111991736) is 2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide?
The canonical SMILES for 2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)NC1CCN(CC(N)=O)CC1.I.
What is the InChIKey of 2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide?
The InChIKey is MTFBLKRAVCTXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N5O.HI/c1-2-18-12(19-6-5-13(14,15)16)20-10-3-7-21(8-4-10)9-11(17)22;/h10H,2-9H2,1H3,(H2,17,22)(H2,18,19,20);1H.
What are the key properties of 2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide?
2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide has a molecular weight of 451.28 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide is sourced from PubChem (CID 111991736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).