2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C22H29F2IN4O2 — CID 111288062

IUPAC2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H28F2N4O2.HI/c1-3-25-22(27-15-20(29)26-14-13-17-7-5-4-6-8-17)28(2)16-18-9-11-19(12-10-18)30-21(23)24;/h4-12,21H,3,13-16H2,1-2H3,(H,25,27)(H,26,29);1H
InChIKeyOQSIAYALKCGMKG-UHFFFAOYSA-N
MW546.40 g/mol
LogP3.66
Rot. Bonds10

About 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111288062) has the molecular formula C22H29F2IN4O2 and a molecular weight of 546.40 g/mol. Its IUPAC name is 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111288062
Molecular FormulaC22H29F2IN4O2
Molecular Weight546.40 g/mol
Exact Mass546.13
IUPAC Name2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCCc1ccccc1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H28F2N4O2.HI/c1-3-25-22(27-15-20(29)26-14-13-17-7-5-4-6-8-17)28(2)16-18-9-11-19(12-10-18)30-21(23)24;/h4-12,21H,3,13-16H2,1-2H3,(H,25,27)(H,26,29);1H
InChIKeyOQSIAYALKCGMKG-UHFFFAOYSA-N
XLogP3.66
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 53.66
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-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111288210
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 111288262
2-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110950631
2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111287650
3-[[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111288201
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111275416
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
N-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111288093
3-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111288280
2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111159958
2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037664
N-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111288398

Frequently Asked Questions

What is the IUPAC name of 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111288062) is 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)NCCc1ccccc1)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is OQSIAYALKCGMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2.HI/c1-3-25-22(27-15-20(29)26-14-13-17-7-5-4-6-8-17)28(2)16-18-9-11-19(12-10-18)30-21(23)24;/h4-12,21H,3,13-16H2,1-2H3,(H,25,27)(H,26,29);1H.
What are the key properties of 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 546.40 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111288062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).