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

C22H29F2IN4O3 — CID 111287650

IUPAC2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC(N)=O)cc1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H28F2N4O3.HI/c1-3-26-22(28(2)14-17-6-10-19(11-7-17)31-21(23)24)27-13-12-16-4-8-18(9-5-16)30-15-20(25)29;/h4-11,21H,3,12-15H2,1-2H3,(H2,25,29)(H,26,27);1H
InChIKeyGEUQLRQTDUOQJW-UHFFFAOYSA-N
MW562.40 g/mol
LogP3.41
Rot. Bonds11

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

2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111287650) has the molecular formula C22H29F2IN4O3 and a molecular weight of 562.40 g/mol. Its IUPAC name is 2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID111287650
Molecular FormulaC22H29F2IN4O3
Molecular Weight562.40 g/mol
Exact Mass562.13
IUPAC Name2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC(N)=O)cc1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C22H28F2N4O3.HI/c1-3-26-22(28(2)14-17-6-10-19(11-7-17)31-21(23)24)27-13-12-16-4-8-18(9-5-16)30-15-20(25)29;/h4-11,21H,3,12-15H2,1-2H3,(H2,25,29)(H,26,27);1H
InChIKeyGEUQLRQTDUOQJW-UHFFFAOYSA-N
XLogP3.41
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
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-[4-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111271207
3-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111288280
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109497434
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111287830
N-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111288093
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514375
2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111288062
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
CID 111288235
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288646
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111288320
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111288057

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111287650) is 2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\CCc1ccc(OCC(N)=O)cc1)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is GEUQLRQTDUOQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O3.HI/c1-3-26-22(28(2)14-17-6-10-19(11-7-17)31-21(23)24)27-13-12-16-4-8-18(9-5-16)30-15-20(25)29;/h4-11,21H,3,12-15H2,1-2H3,(H2,25,29)(H,26,27);1H.
What are the key properties of 2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 562.40 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111287650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).