2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C20H31F3N4O2 — CID 110033835

IUPAC2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCC(C)(C)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C
InChIInChI=1S/C20H31F3N4O2/c1-19(2,9-10-29-5)14-26-18(25-13-17(28)27(3)4)24-12-15-7-6-8-16(11-15)20(21,22)23/h6-8,11H,9-10,12-14H2,1-5H3,(H2,24,25,26)
InChIKeyMUKLIADEXKGDDI-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.89
Rot. Bonds9

About 2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110033835) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110033835
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC Name2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCC(C)(C)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C
InChIInChI=1S/C20H31F3N4O2/c1-19(2,9-10-29-5)14-26-18(25-13-17(28)27(3)4)24-12-15-7-6-8-16(11-15)20(21,22)23/h6-8,11H,9-10,12-14H2,1-5H3,(H2,24,25,26)
InChIKeyMUKLIADEXKGDDI-UHFFFAOYSA-N
XLogP2.89
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
N,N-dimethyl-2-[[N-(3-phenoxypropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863002
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111860822
N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111863221
1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110050739
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111862846
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361
N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111863183
2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111544501
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110033835) is 2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COCCC(C)(C)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is MUKLIADEXKGDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-19(2,9-10-29-5)14-26-18(25-13-17(28)27(3)4)24-12-15-7-6-8-16(11-15)20(21,22)23/h6-8,11H,9-10,12-14H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 416.49 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).