N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C17H24F3IN4O — CID 111363748

IUPACN,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C17H23F3N4O.HI/c1-12(2)9-21-16(23-11-15(25)24(3)4)22-10-13-5-7-14(8-6-13)17(18,19)20;/h5-8H,1,9-11H2,2-4H3,(H2,21,22,23);1H
InChIKeyHCHHAPCATUZCAO-UHFFFAOYSA-N
MW484.30 g/mol
LogP3.02
Rot. Bonds6

About N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111363748) has the molecular formula C17H24F3IN4O and a molecular weight of 484.30 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111363748
Molecular FormulaC17H24F3IN4O
Molecular Weight484.30 g/mol
Exact Mass484.09
IUPAC NameN,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C17H23F3N4O.HI/c1-12(2)9-21-16(23-11-15(25)24(3)4)22-10-13-5-7-14(8-6-13)17(18,19)20;/h5-8H,1,9-11H2,2-4H3,(H2,21,22,23);1H
InChIKeyHCHHAPCATUZCAO-UHFFFAOYSA-N
XLogP3.02
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 53.02
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111777548
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111777514
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364944
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365748
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111359571
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364252
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110045189
2-[[N'-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111753588
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364802

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111363748) is N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is C=C(C)CN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is HCHHAPCATUZCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O.HI/c1-12(2)9-21-16(23-11-15(25)24(3)4)22-10-13-5-7-14(8-6-13)17(18,19)20;/h5-8H,1,9-11H2,2-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 484.30 g/mol, XLogP of 3.02, 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-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111363748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).