N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide

C20H25F3N4O2S — CID 110045193

IUPACN,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
SMILESCc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)c(OCC(F)(F)F)c1
InChIInChI=1S/C20H25F3N4O2S/c1-14-6-7-15(17(9-14)29-13-20(21,22)23)10-24-19(26-12-18(28)27(2)3)25-11-16-5-4-8-30-16/h4-9H,10-13H2,1-3H3,(H2,24,25,26)
InChIKeyKLTSDZUYATYTBH-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.32
Rot. Bonds8

About N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide (PubChem CID 110045193) has the molecular formula C20H25F3N4O2S and a molecular weight of 442.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
PubChem CID110045193
Molecular FormulaC20H25F3N4O2S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC NameN,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
SMILESCc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)c(OCC(F)(F)F)c1
InChIInChI=1S/C20H25F3N4O2S/c1-14-6-7-15(17(9-14)29-13-20(21,22)23)10-24-19(26-12-18(28)27(2)3)25-11-16-5-4-8-30-16/h4-9H,10-13H2,1-3H3,(H2,24,25,26)
InChIKeyKLTSDZUYATYTBH-UHFFFAOYSA-N
XLogP3.32
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.32
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

N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110045189
N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
CID 110045190
2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045180
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111360378
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111175649
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111175648
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045977
2-[[N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111963849
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364822
N,N-dimethyl-2-[[N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111591457
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045371
2-[[N'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide (CID 110045193) is N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide is Cc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)c(OCC(F)(F)F)c1.
What is the InChIKey of N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide?
The InChIKey is KLTSDZUYATYTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2S/c1-14-6-7-15(17(9-14)29-13-20(21,22)23)10-24-19(26-12-18(28)27(2)3)25-11-16-5-4-8-30-16/h4-9H,10-13H2,1-3H3,(H2,24,25,26).
What are the key properties of N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide has a molecular weight of 442.51 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 110045193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).