4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C22H29F2IN4O2 — CID 111873008

IUPAC4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H28F2N4O2.HI/c1-4-25-22(26-13-16-8-10-18(11-9-16)21(29)28(2)3)27-14-17-6-5-7-19(12-17)30-15-20(23)24;/h5-12,20H,4,13-15H2,1-3H3,(H2,25,26,27);1H
InChIKeyXZQIAWSBUDRNFL-UHFFFAOYSA-N
MW546.40 g/mol
LogP3.91
Rot. Bonds9

About 4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873008) has the molecular formula C22H29F2IN4O2 and a molecular weight of 546.40 g/mol. Its IUPAC name is 4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111873008
Molecular FormulaC22H29F2IN4O2
Molecular Weight546.40 g/mol
Exact Mass546.13
IUPAC Name4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H28F2N4O2.HI/c1-4-25-22(26-13-16-8-10-18(11-9-16)21(29)28(2)3)27-14-17-6-5-7-19(12-17)30-15-20(23)24;/h5-12,20H,4,13-15H2,1-3H3,(H2,25,26,27);1H
InChIKeyXZQIAWSBUDRNFL-UHFFFAOYSA-N
XLogP3.91
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 53.91
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

4-[[[N-ethyl-N'-[[3-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875462
4-[[[N'-[(3-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873861
3-[2-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669867
4-[[[N-ethyl-N'-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874772
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251362
4-[[[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874507
2-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111244028
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111228181
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849869
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[N-ethyl-N'-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873434
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346058

Frequently Asked Questions

What is the IUPAC name of 4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873008) is 4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)F)c1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is XZQIAWSBUDRNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2.HI/c1-4-25-22(26-13-16-8-10-18(11-9-16)21(29)28(2)3)27-14-17-6-5-7-19(12-17)30-15-20(23)24;/h5-12,20H,4,13-15H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 546.40 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).