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

C18H28F2N4O3 — CID 110045993

IUPAC2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/Cc1cc(OC)ccc1OC(F)F)NCC(=O)N(C)C
InChIInChI=1S/C18H28F2N4O3/c1-6-12(2)23-18(22-11-16(25)24(3)4)21-10-13-9-14(26-5)7-8-15(13)27-17(19)20/h7-9,12,17H,6,10-11H2,1-5H3,(H2,21,22,23)
InChIKeyCLQJKLBKHFFZPQ-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.22
Rot. Bonds9

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

2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110045993) has the molecular formula C18H28F2N4O3 and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110045993
Molecular FormulaC18H28F2N4O3
Molecular Weight386.44 g/mol
Exact Mass386.21
IUPAC Name2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/Cc1cc(OC)ccc1OC(F)F)NCC(=O)N(C)C
InChIInChI=1S/C18H28F2N4O3/c1-6-12(2)23-18(22-11-16(25)24(3)4)21-10-13-9-14(26-5)7-8-15(13)27-17(19)20/h7-9,12,17H,6,10-11H2,1-5H3,(H2,21,22,23)
InChIKeyCLQJKLBKHFFZPQ-UHFFFAOYSA-N
XLogP2.22
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.22
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-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045958
2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045947
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045977
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-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045994
2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110048156
2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111983980
2-[[N-butan-2-yl-N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545078
2-[[N'-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045779
2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033431
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111499984
2-[[N-butan-2-yl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545082

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110045993) is 2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N/Cc1cc(OC)ccc1OC(F)F)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is CLQJKLBKHFFZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4O3/c1-6-12(2)23-18(22-11-16(25)24(3)4)21-10-13-9-14(26-5)7-8-15(13)27-17(19)20/h7-9,12,17H,6,10-11H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 386.44 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).