N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide

C17H33F3IN5O — CID 110035908

IUPACN,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O.HI/c1-4-8-21-16(23-12-15(26)24(2)3)22-9-5-14-6-10-25(11-7-14)13-17(18,19)20;/h14H,4-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyYEYPAONYJSPHMG-UHFFFAOYSA-N
MW507.38 g/mol
LogP2.30
Rot. Bonds8

About N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110035908) has the molecular formula C17H33F3IN5O and a molecular weight of 507.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID110035908
Molecular FormulaC17H33F3IN5O
Molecular Weight507.38 g/mol
Exact Mass507.17
IUPAC NameN,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O.HI/c1-4-8-21-16(23-12-15(26)24(2)3)22-9-5-14-6-10-25(11-7-14)13-17(18,19)20;/h14H,4-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyYEYPAONYJSPHMG-UHFFFAOYSA-N
XLogP2.30
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
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

2-[[ethylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111968960
2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111968967
2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035912
2-[[(2-methoxyethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035427
2-[[(2-cyclohexylethylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363873
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111907240
2-[[butylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111560075
2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111796815
2-[[ethylamino-[(1-propylpyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364334
N,N-dimethyl-2-[[(2-methylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111777826
2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545244
2-[[(hexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767530

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide (CID 110035908) is N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is YEYPAONYJSPHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O.HI/c1-4-8-21-16(23-12-15(26)24(2)3)22-9-5-14-6-10-25(11-7-14)13-17(18,19)20;/h14H,4-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110035908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).