2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C19H24F2N4O3S — CID 110045977

IUPAC2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(OC(F)F)c(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)c1
InChIInChI=1S/C19H24F2N4O3S/c1-25(2)17(26)12-24-19(23-11-15-5-4-8-29-15)22-10-13-9-14(27-3)6-7-16(13)28-18(20)21/h4-9,18H,10-12H2,1-3H3,(H2,22,23,24)
InChIKeyWQKHLRMBCGUIID-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.68
Rot. Bonds9

About 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110045977) has the molecular formula C19H24F2N4O3S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110045977
Molecular FormulaC19H24F2N4O3S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(OC(F)F)c(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)c1
InChIInChI=1S/C19H24F2N4O3S/c1-25(2)17(26)12-24-19(23-11-15-5-4-8-29-15)22-10-13-9-14(27-3)6-7-16(13)28-18(20)21/h4-9,18H,10-12H2,1-3H3,(H2,22,23,24)
InChIKeyWQKHLRMBCGUIID-UHFFFAOYSA-N
XLogP2.68
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopentyloxy-4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111963849
2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045951
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045958
2-[[N'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007
2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045993
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863087
2-[[N'-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251060
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111863080
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111175649
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111360378
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258055

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110045977) is 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(OC(F)F)c(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)c1.
What is the InChIKey of 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is WQKHLRMBCGUIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O3S/c1-25(2)17(26)12-24-19(23-11-15-5-4-8-29-15)22-10-13-9-14(27-3)6-7-16(13)28-18(20)21/h4-9,18H,10-12H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 426.49 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).