2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C18H26F2N4O4 — CID 110045947

IUPAC2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/Cc1cc2c(cc1OC(F)F)OCO2)NCC(=O)N(C)C
InChIInChI=1S/C18H26F2N4O4/c1-5-11(2)23-18(22-9-16(25)24(3)4)21-8-12-6-14-15(27-10-26-14)7-13(12)28-17(19)20/h6-7,11,17H,5,8-10H2,1-4H3,(H2,21,22,23)
InChIKeyHJVFMMNYVBITHK-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.94
Rot. Bonds8

About 2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110045947) has the molecular formula C18H26F2N4O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110045947
Molecular FormulaC18H26F2N4O4
Molecular Weight400.43 g/mol
Exact Mass400.19
IUPAC Name2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/Cc1cc2c(cc1OC(F)F)OCO2)NCC(=O)N(C)C
InChIInChI=1S/C18H26F2N4O4/c1-5-11(2)23-18(22-9-16(25)24(3)4)21-8-12-6-14-15(27-10-26-14)7-13(12)28-17(19)20/h6-7,11,17H,5,8-10H2,1-4H3,(H2,21,22,23)
InChIKeyHJVFMMNYVBITHK-UHFFFAOYSA-N
XLogP1.94
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.94
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'}

Analyze 2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045993
2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045922
2-[[N-butan-2-yl-N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545078
2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033431
2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110048156
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045958
2-[[N-butan-2-yl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545082
2-[[N-butan-2-yl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545389
2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111983980
2-[[N'-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045779
2-[[N-butan-2-yl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545029
2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545043

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110045947) is 2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N/Cc1cc2c(cc1OC(F)F)OCO2)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is HJVFMMNYVBITHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O4/c1-5-11(2)23-18(22-9-16(25)24(3)4)21-8-12-6-14-15(27-10-26-14)7-13(12)28-17(19)20/h6-7,11,17H,5,8-10H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 400.43 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).