2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C25H35FIN5O — CID 110039236

IUPAC2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1.I
InChIInChI=1S/C25H34FN5O.HI/c1-19(21-7-5-4-6-8-21)28-25(27-17-24(32)30(2)3)29-23-13-15-31(16-14-23)18-20-9-11-22(26)12-10-20;/h4-12,19,23H,13-18H2,1-3H3,(H2,27,28,29);1H
InChIKeyAZFOFWROAPXSNY-UHFFFAOYSA-N
MW567.49 g/mol
LogP3.79
Rot. Bonds7

About 2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039236) has the molecular formula C25H35FIN5O and a molecular weight of 567.49 g/mol. Its IUPAC name is 2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110039236
Molecular FormulaC25H35FIN5O
Molecular Weight567.49 g/mol
Exact Mass567.19
IUPAC Name2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1.I
InChIInChI=1S/C25H34FN5O.HI/c1-19(21-7-5-4-6-8-21)28-25(27-17-24(32)30(2)3)29-23-13-15-31(16-14-23)18-20-9-11-22(26)12-10-20;/h4-12,19,23H,13-18H2,1-3H3,(H2,27,28,29);1H
InChIKeyAZFOFWROAPXSNY-UHFFFAOYSA-N
XLogP3.79
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.49
LogP ≤ 53.79
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

2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039276
N,N-dimethyl-2-[[(1-phenylethylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110042381
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111229560
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038875
2-[[[(1-benzylpiperidin-4-yl)amino]-(5-methylhexan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111203712
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041413
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111231946
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364088
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111621583
2-[[[(1-benzylpiperidin-4-yl)amino]-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365275
N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048990

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039236) is 2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(N/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1.I.
What is the InChIKey of 2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AZFOFWROAPXSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O.HI/c1-19(21-7-5-4-6-8-21)28-25(27-17-24(32)30(2)3)29-23-13-15-31(16-14-23)18-20-9-11-22(26)12-10-20;/h4-12,19,23H,13-18H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 567.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).