N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C16H23F3N4O — CID 111777548

IUPACN,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(=O)N(C)C
InChIInChI=1S/C16H23F3N4O/c1-4-9-20-15(22-11-14(24)23(2)3)21-10-12-5-7-13(8-6-12)16(17,18)19/h5-8H,4,9-11H2,1-3H3,(H2,20,21,22)
InChIKeyYCHZHCUBMODSFF-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.24
Rot. Bonds6

About N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111777548) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111777548
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC NameN,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(=O)N(C)C
InChIInChI=1S/C16H23F3N4O/c1-4-9-20-15(22-11-14(24)23(2)3)21-10-12-5-7-13(8-6-12)16(17,18)19/h5-8H,4,9-11H2,1-3H3,(H2,20,21,22)
InChIKeyYCHZHCUBMODSFF-UHFFFAOYSA-N
XLogP2.24
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363748
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111777514
2-[[N'-[(4-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111766187
N,N-dimethyl-2-[[N'-[(4-nitrophenyl)methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111777806
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
N,N-dimethyl-2-[[N-propyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777848
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365748
2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111768396
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111777548) is N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is CCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is YCHZHCUBMODSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O/c1-4-9-20-15(22-11-14(24)23(2)3)21-10-12-5-7-13(8-6-12)16(17,18)19/h5-8H,4,9-11H2,1-3H3,(H2,20,21,22).
What are the key properties of N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 344.38 g/mol, XLogP of 2.24, 6 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-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111777548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).