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

C18H35F3IN5O — CID 110033440

IUPACN,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C18H34F3N5O.HI/c1-14(2)11-23-17(24-12-16(27)25(3)4)22-8-5-15-6-9-26(10-7-15)13-18(19,20)21;/h14-15H,5-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyHAGWJHJBMIRVPU-UHFFFAOYSA-N
MW521.41 g/mol
LogP2.55
Rot. Bonds8

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

N,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110033440) has the molecular formula C18H35F3IN5O and a molecular weight of 521.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID110033440
Molecular FormulaC18H35F3IN5O
Molecular Weight521.41 g/mol
Exact Mass521.18
IUPAC NameN,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C18H34F3N5O.HI/c1-14(2)11-23-17(24-12-16(27)25(3)4)22-8-5-15-6-9-26(10-7-15)13-18(19,20)21;/h14-15H,5-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyHAGWJHJBMIRVPU-UHFFFAOYSA-N
XLogP2.55
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 52.55
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

N-cyclohexyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376888
2-[[(butan-2-ylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109376954
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
N,N-dimethyl-2-[[(2-methylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109377358
N,N-dimethyl-2-[[(2-methylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109377359
2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109377360
2-[[butylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109377361
2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109378106
2-[[(cyclopentylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109378107
N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109378326
1-[4-[[Ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 109379161

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide (CID 110033440) is N,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide is CC(C)CN/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is HAGWJHJBMIRVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O.HI/c1-14(2)11-23-17(24-12-16(27)25(3)4)22-8-5-15-6-9-26(10-7-15)13-18(19,20)21;/h14-15H,5-13H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of N,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 2.55, 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-[[(2-methylpropylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110033440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).