2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C19H24F2N4O2S — CID 111863087

IUPAC2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccccc1OC(F)F)NCCc1cccs1
InChIInChI=1S/C19H24F2N4O2S/c1-25(2)17(26)13-24-19(22-10-9-15-7-5-11-28-15)23-12-14-6-3-4-8-16(14)27-18(20)21/h3-8,11,18H,9-10,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyKSUOKTLZQXRLIW-UHFFFAOYSA-N
MW410.49 g/mol
LogP2.72
Rot. Bonds9

About 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111863087) has the molecular formula C19H24F2N4O2S and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111863087
Molecular FormulaC19H24F2N4O2S
Molecular Weight410.49 g/mol
Exact Mass410.16
IUPAC Name2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1ccccc1OC(F)F)NCCc1cccs1
InChIInChI=1S/C19H24F2N4O2S/c1-25(2)17(26)13-24-19(22-10-9-15-7-5-11-28-15)23-12-14-6-3-4-8-16(14)27-18(20)21/h3-8,11,18H,9-10,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyKSUOKTLZQXRLIW-UHFFFAOYSA-N
XLogP2.72
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.72
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'}

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Related Compounds

2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045994
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364859
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045977
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842475
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111863080
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111493950
2-[[N'-[(4-chlorophenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111860348
N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 110035243
2-[[[2-(2-methoxyphenyl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111861496
2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045801
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258055
2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045922

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111863087) is 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN/C(=N/Cc1ccccc1OC(F)F)NCCc1cccs1.
What is the InChIKey of 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is KSUOKTLZQXRLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O2S/c1-25(2)17(26)13-24-19(22-10-9-15-7-5-11-28-15)23-12-14-6-3-4-8-16(14)27-18(20)21/h3-8,11,18H,9-10,12-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 410.49 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111863087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).