N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C20H31F3N4O2 — CID 111863221

IUPACN,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCC(C)COCCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C
InChIInChI=1S/C20H31F3N4O2/c1-15(2)14-29-10-6-9-24-19(26-13-18(28)27(3)4)25-12-16-7-5-8-17(11-16)20(21,22)23/h5,7-8,11,15H,6,9-10,12-14H2,1-4H3,(H2,24,25,26)
InChIKeyOTBXEWMSEKFKFV-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.89
Rot. Bonds10

About N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111863221) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111863221
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC NameN,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCC(C)COCCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C
InChIInChI=1S/C20H31F3N4O2/c1-15(2)14-29-10-6-9-24-19(26-13-18(28)27(3)4)25-12-16-7-5-8-17(11-16)20(21,22)23/h5,7-8,11,15H,6,9-10,12-14H2,1-4H3,(H2,24,25,26)
InChIKeyOTBXEWMSEKFKFV-UHFFFAOYSA-N
XLogP2.89
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-benzyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364091
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
N,N-dimethyl-2-[[N-(3-phenoxypropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863002
N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111860822
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863148
2-[[N-(3-ethoxypropyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365487
2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033835
N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110035748
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-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111863221) is N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is CC(C)COCCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is OTBXEWMSEKFKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-15(2)14-29-10-6-9-24-19(26-13-18(28)27(3)4)25-12-16-7-5-8-17(11-16)20(21,22)23/h5,7-8,11,15H,6,9-10,12-14H2,1-4H3,(H2,24,25,26).
What are the key properties of N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 416.49 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111863221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).