2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C20H31F3IN5O — CID 111495509

IUPAC2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C20H30F3N5O.HI/c1-3-24-19(25-13-18(29)27(2)15-20(21,22)23)26-17-9-11-28(12-10-17)14-16-7-5-4-6-8-16;/h4-8,17H,3,9-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyCSLDHRWWZRQTQA-UHFFFAOYSA-N
MW541.40 g/mol
LogP2.84
Rot. Bonds7

About 2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111495509) has the molecular formula C20H31F3IN5O and a molecular weight of 541.40 g/mol. Its IUPAC name is 2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111495509
Molecular FormulaC20H31F3IN5O
Molecular Weight541.40 g/mol
Exact Mass541.15
IUPAC Name2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C20H30F3N5O.HI/c1-3-24-19(25-13-18(29)27(2)15-20(21,22)23)26-17-9-11-28(12-10-17)14-16-7-5-4-6-8-16;/h4-8,17H,3,9-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyCSLDHRWWZRQTQA-UHFFFAOYSA-N
XLogP2.84
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 52.84
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

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110986811
2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111495614
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 110986260
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
1-(1-benzylpiperidin-4-yl)-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110986460
N-[2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110986633
2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110050040
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111229560
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-(1-benzylpiperidin-4-yl)-2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 110987066
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364088
1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111759420

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111495509) is 2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is CSLDHRWWZRQTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O.HI/c1-3-24-19(25-13-18(29)27(2)15-20(21,22)23)26-17-9-11-28(12-10-17)14-16-7-5-4-6-8-16;/h4-8,17H,3,9-15H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 541.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111495509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).