3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide

C20H24F2N4O2 — CID 111288443

IUPAC3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(/NCc1cccc(C(=O)NC)c1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H24F2N4O2/c1-23-18(27)16-6-4-5-15(11-16)12-25-20(24-2)26(3)13-14-7-9-17(10-8-14)28-19(21)22/h4-11,19H,12-13H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyXNBYQTUCFPSAFZ-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.86
Rot. Bonds7

About 3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide

3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 111288443) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID111288443
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(/NCc1cccc(C(=O)NC)c1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H24F2N4O2/c1-23-18(27)16-6-4-5-15(11-16)12-25-20(24-2)26(3)13-14-7-9-17(10-8-14)28-19(21)22/h4-11,19H,12-13H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyXNBYQTUCFPSAFZ-UHFFFAOYSA-N
XLogP2.86
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.86
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-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111275359
3-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111300042
2-[3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111288302
4-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111287652
3-[[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111288201
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288476
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950852
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111287916
4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111284949
3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111307884
3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111288880
3-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111298841

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 111288443) is 3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide is C/N=C(/NCc1cccc(C(=O)NC)c1)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is XNBYQTUCFPSAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-23-18(27)16-6-4-5-15(11-16)12-25-20(24-2)26(3)13-14-7-9-17(10-8-14)28-19(21)22/h4-11,19H,12-13H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of 3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 390.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111288443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).