2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

C22H29F2IN4O3 — CID 109495672

IUPAC2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(CC)c1)NCC(O)c1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H28F2N4O3.HI/c1-3-15-6-5-7-17(12-15)28-20(30)14-27-22(25-4-2)26-13-19(29)16-8-10-18(11-9-16)31-21(23)24;/h5-12,19,21,29H,3-4,13-14H2,1-2H3,(H,28,30)(H2,25,26,27);1H
InChIKeyIMSRSVOBUCHRNM-UHFFFAOYSA-N
MW562.40 g/mol
LogP3.70
Rot. Bonds10

About 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (PubChem CID 109495672) has the molecular formula C22H29F2IN4O3 and a molecular weight of 562.40 g/mol. Its IUPAC name is 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
PubChem CID109495672
Molecular FormulaC22H29F2IN4O3
Molecular Weight562.40 g/mol
Exact Mass562.13
IUPAC Name2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(CC)c1)NCC(O)c1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H28F2N4O3.HI/c1-3-15-6-5-7-17(12-15)28-20(30)14-27-22(25-4-2)26-13-19(29)16-8-10-18(11-9-16)31-21(23)24;/h5-12,19,21,29H,3-4,13-14H2,1-2H3,(H,28,30)(H2,25,26,27);1H
InChIKeyIMSRSVOBUCHRNM-UHFFFAOYSA-N
XLogP3.70
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.40
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 109495376
N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 109495031
2-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111665507
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate
CID 109495315
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111895698
2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494757
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109494948
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 109495242
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 109494947

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (CID 109495672) is 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cccc(CC)c1)NCC(O)c1ccc(OC(F)F)cc1.I.
What is the InChIKey of 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
The InChIKey is IMSRSVOBUCHRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O3.HI/c1-3-15-6-5-7-17(12-15)28-20(30)14-27-22(25-4-2)26-13-19(29)16-8-10-18(11-9-16)31-21(23)24;/h5-12,19,21,29H,3-4,13-14H2,1-2H3,(H,28,30)(H2,25,26,27);1H.
What are the key properties of 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide has a molecular weight of 562.40 g/mol, XLogP of 3.70, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 109495672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).