3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

C18H27F3IN5O — CID 109378825

IUPAC3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H26F3N5O.HI/c1-3-23-17(24-12-14-5-4-6-15(11-14)16(22)27)26-9-7-25(8-10-26)13(2)18(19,20)21;/h4-6,11,13H,3,7-10,12H2,1-2H3,(H2,22,27)(H,23,24);1H
InChIKeyJEJQFSFEHUFHTI-UHFFFAOYSA-N
MW513.35 g/mol
LogP2.44
Rot. Bonds5

About 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 109378825) has the molecular formula C18H27F3IN5O and a molecular weight of 513.35 g/mol. Its IUPAC name is 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID109378825
Molecular FormulaC18H27F3IN5O
Molecular Weight513.35 g/mol
Exact Mass513.12
IUPAC Name3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H26F3N5O.HI/c1-3-23-17(24-12-14-5-4-6-15(11-14)16(22)27)26-9-7-25(8-10-26)13(2)18(19,20)21;/h4-6,11,13H,3,7-10,12H2,1-2H3,(H2,22,27)(H,23,24);1H
InChIKeyJEJQFSFEHUFHTI-UHFFFAOYSA-N
XLogP2.44
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 52.44
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

3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 110955462
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109376832
3-[[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 111234077
3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238354
methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109377662
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132638
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376865
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376344
methyl N-[4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]carbamate
CID 109377765
N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379179
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 110962648

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (CID 109378825) is 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is JEJQFSFEHUFHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O.HI/c1-3-23-17(24-12-14-5-4-6-15(11-14)16(22)27)26-9-7-25(8-10-26)13(2)18(19,20)21;/h4-6,11,13H,3,7-10,12H2,1-2H3,(H2,22,27)(H,23,24);1H.
What are the key properties of 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 513.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109378825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).