N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C21H28F3IN6O — CID 111668161

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C21H27F3N6O.HI/c1-25-20(28-11-9-15-6-4-7-16(14-15)19(31)30(2)3)29-13-12-27-18-17(21(22,23)24)8-5-10-26-18;/h4-8,10,14H,9,11-13H2,1-3H3,(H,26,27)(H2,25,28,29);1H
InChIKeyYRZVXOBTRSWZHQ-UHFFFAOYSA-N
MW564.39 g/mol
LogP3.24
Rot. Bonds8

About N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111668161) has the molecular formula C21H28F3IN6O and a molecular weight of 564.39 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111668161
Molecular FormulaC21H28F3IN6O
Molecular Weight564.39 g/mol
Exact Mass564.13
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNc1ncccc1C(F)(F)F)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C21H27F3N6O.HI/c1-25-20(28-11-9-15-6-4-7-16(14-15)19(31)30(2)3)29-13-12-27-18-17(21(22,23)24)8-5-10-26-18;/h4-8,10,14H,9,11-13H2,1-3H3,(H,26,27)(H2,25,28,29);1H
InChIKeyYRZVXOBTRSWZHQ-UHFFFAOYSA-N
XLogP3.24
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.39
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[2-[[N'-methyl-N-(quinolin-8-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111670774
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668121
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
N,N-dimethyl-3-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668260
2-methyl-1-(2-methylpropyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111179598
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668122
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111362643
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
CID 111385124
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
3-[2-[[N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670686
3-[2-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669191

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111668161) is N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNc1ncccc1C(F)(F)F)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is YRZVXOBTRSWZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O.HI/c1-25-20(28-11-9-15-6-4-7-16(14-15)19(31)30(2)3)29-13-12-27-18-17(21(22,23)24)8-5-10-26-18;/h4-8,10,14H,9,11-13H2,1-3H3,(H,26,27)(H2,25,28,29);1H.
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 564.39 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111668161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).