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

C18H34F3N5O — CID 110033929

IUPAC2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H34F3N5O/c1-5-14(2)24-17(23-12-16(27)25(3)4)22-9-6-15-7-10-26(11-8-15)13-18(19,20)21/h14-15H,5-13H2,1-4H3,(H2,22,23,24)
InChIKeyHKXYQOCAXZQHAM-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.07
Rot. Bonds8

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

2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110033929) has the molecular formula C18H34F3N5O and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110033929
Molecular FormulaC18H34F3N5O
Molecular Weight393.50 g/mol
Exact Mass393.27
IUPAC Name2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C18H34F3N5O/c1-5-14(2)24-17(23-12-16(27)25(3)4)22-9-6-15-7-10-26(11-8-15)13-18(19,20)21/h14-15H,5-13H2,1-4H3,(H2,22,23,24)
InChIKeyHKXYQOCAXZQHAM-UHFFFAOYSA-N
XLogP2.07
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 109376379
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109376504
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide
CID 109376505
2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 109376651
N-cyclohexyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376888
N-cyclohexyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109376889
2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109376954
2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109376955
N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376966
N,N-dimethyl-2-[[propylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109376967
1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 109377160
1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide
CID 109377161

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110033929) is 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is HKXYQOCAXZQHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O/c1-5-14(2)24-17(23-12-16(27)25(3)4)22-9-6-15-7-10-26(11-8-15)13-18(19,20)21/h14-15H,5-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(butan-2-ylamino)-[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, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).