3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C22H28F2N4O2 — CID 111669542

IUPAC3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H28F2N4O2/c1-4-25-22(27-15-18-9-5-6-11-19(18)30-21(23)24)26-13-12-16-8-7-10-17(14-16)20(29)28(2)3/h5-11,14,21H,4,12-13,15H2,1-3H3,(H2,25,26,27)
InChIKeyRRSRGPNESLDARH-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.29
Rot. Bonds9

About 3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111669542) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111669542
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H28F2N4O2/c1-4-25-22(27-15-18-9-5-6-11-19(18)30-21(23)24)26-13-12-16-8-7-10-17(14-16)20(29)28(2)3/h5-11,14,21H,4,12-13,15H2,1-3H3,(H2,25,26,27)
InChIKeyRRSRGPNESLDARH-UHFFFAOYSA-N
XLogP3.29
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.29
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'}

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Related Compounds

3-[2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670262
3-[2-[[N'-[[3-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670512
3-[2-[[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670764
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669460
3-[2-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669867
3-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632290
3-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633367
3-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670528
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
3-[2-[[N-ethyl-N'-[[3-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669634

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111669542) is 3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccccc1OC(F)F)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is RRSRGPNESLDARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c1-4-25-22(27-15-18-9-5-6-11-19(18)30-21(23)24)26-13-12-16-8-7-10-17(14-16)20(29)28(2)3/h5-11,14,21H,4,12-13,15H2,1-3H3,(H2,25,26,27).
What are the key properties of 3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 418.49 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111669542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).