2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide

C18H34F3N5O — CID 111968967

IUPAC2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H34F3N5O/c1-4-5-9-22-17(24-13-16(27)25(2)3)23-10-6-15-7-11-26(12-8-15)14-18(19,20)21/h15H,4-14H2,1-3H3,(H2,22,23,24)
InChIKeyLCDREDHTOZBHIG-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.07
Rot. Bonds9

About 2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111968967) has the molecular formula C18H34F3N5O and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111968967
Molecular FormulaC18H34F3N5O
Molecular Weight393.50 g/mol
Exact Mass393.27
IUPAC Name2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H34F3N5O/c1-4-5-9-22-17(24-13-16(27)25(2)3)23-10-6-15-7-11-26(12-8-15)14-18(19,20)21/h15H,4-14H2,1-3H3,(H2,22,23,24)
InChIKeyLCDREDHTOZBHIG-UHFFFAOYSA-N
XLogP2.07
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110035908
2-[[ethylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111968960
2-[[(2-methoxyethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035427
2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035912
2-[[butylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111560075
2-[[butylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111019180
2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111796815
2-[[(2-cyclohexylethylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363873
2-[[butylamino(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111150712
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968405
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111907240
2-[[butylamino-(2-cycloheptyloxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111576341

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111968967) is 2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LCDREDHTOZBHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O/c1-4-5-9-22-17(24-13-16(27)25(2)3)23-10-6-15-7-11-26(12-8-15)14-18(19,20)21/h15H,4-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 393.50 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111968967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).