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

C22H27F3N4O — CID 111860822

IUPACN,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCCCc1ccccc1
InChIInChI=1S/C22H27F3N4O/c1-29(2)20(30)16-28-21(26-13-7-11-17-8-4-3-5-9-17)27-15-18-10-6-12-19(14-18)22(23,24)25/h3-6,8-10,12,14H,7,11,13,15-16H2,1-2H3,(H2,26,27,28)
InChIKeySOCPFYIVMIHELD-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.46
Rot. Bonds8

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

N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111860822) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111860822
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC NameN,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCCCc1ccccc1
InChIInChI=1S/C22H27F3N4O/c1-29(2)20(30)16-28-21(26-13-7-11-17-8-4-3-5-9-17)27-15-18-10-6-12-19(14-18)22(23,24)25/h3-6,8-10,12,14H,7,11,13,15-16H2,1-2H3,(H2,26,27,28)
InChIKeySOCPFYIVMIHELD-UHFFFAOYSA-N
XLogP3.46
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N,N-dimethyl-2-[[N-(3-phenoxypropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863002
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111862846
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111863221
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361
N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863148
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111268011
2-[[N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047683
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033835

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111860822) is N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is CN(C)C(=O)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCCCc1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is SOCPFYIVMIHELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-29(2)20(30)16-28-21(26-13-7-11-17-8-4-3-5-9-17)27-15-18-10-6-12-19(14-18)22(23,24)25/h3-6,8-10,12,14H,7,11,13,15-16H2,1-2H3,(H2,26,27,28).
What are the key properties of N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 420.48 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111860822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).