N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide

C18H28F3IN4O2 — CID 110045190

IUPACN,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\Cc1ccc(C)cc1OCC(F)(F)F)NCC(=O)N(C)C.I
InChIInChI=1S/C18H27F3N4O2.HI/c1-5-8-22-17(24-11-16(26)25(3)4)23-10-14-7-6-13(2)9-15(14)27-12-18(19,20)21;/h6-7,9H,5,8,10-12H2,1-4H3,(H2,22,23,24);1H
InChIKeyWXPBSPAKGDCCSW-UHFFFAOYSA-N
MW516.35 g/mol
LogP3.09
Rot. Bonds8

About N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 110045190) has the molecular formula C18H28F3IN4O2 and a molecular weight of 516.35 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID110045190
Molecular FormulaC18H28F3IN4O2
Molecular Weight516.35 g/mol
Exact Mass516.12
IUPAC NameN,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\Cc1ccc(C)cc1OCC(F)(F)F)NCC(=O)N(C)C.I
InChIInChI=1S/C18H27F3N4O2.HI/c1-5-8-22-17(24-11-16(26)25(3)4)23-10-14-7-6-13(2)9-15(14)27-12-18(19,20)21;/h6-7,9H,5,8,10-12H2,1-4H3,(H2,22,23,24);1H
InChIKeyWXPBSPAKGDCCSW-UHFFFAOYSA-N
XLogP3.09
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 53.09
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045180
N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 110045193
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045371
2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044988
2-[[N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045014
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046474
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045376
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058619
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045208
2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110046087
2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046088

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide (CID 110045190) is N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide is CCCN/C(=N\Cc1ccc(C)cc1OCC(F)(F)F)NCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is WXPBSPAKGDCCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2.HI/c1-5-8-22-17(24-11-16(26)25(3)4)23-10-14-7-6-13(2)9-15(14)27-12-18(19,20)21;/h6-7,9H,5,8,10-12H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 516.35 g/mol, XLogP of 3.09, 8 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'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 110045190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).