N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C20H24F3IN4O2 — CID 111819603

IUPACN,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCN(C)C(=O)c1cccc(CCN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)c1.I
InChIInChI=1S/C20H23F3N4O2.HI/c1-27(2)18(28)16-5-3-4-14(12-16)10-11-25-19(24)26-13-15-6-8-17(9-7-15)29-20(21,22)23;/h3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26);1H
InChIKeyYXNZCDPKDXYINS-UHFFFAOYSA-N
MW536.34 g/mol
LogP3.55
Rot. Bonds7

About N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111819603) has the molecular formula C20H24F3IN4O2 and a molecular weight of 536.34 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111819603
Molecular FormulaC20H24F3IN4O2
Molecular Weight536.34 g/mol
Exact Mass536.09
IUPAC NameN,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCN(C)C(=O)c1cccc(CCN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)c1.I
InChIInChI=1S/C20H23F3N4O2.HI/c1-27(2)18(28)16-5-3-4-14(12-16)10-11-25-19(24)26-13-15-6-8-17(9-7-15)29-20(21,22)23;/h3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26);1H
InChIKeyYXNZCDPKDXYINS-UHFFFAOYSA-N
XLogP3.55
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.34
LogP ≤ 53.55
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'}

Analyze N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819584
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
1-[2-(2,4-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111801631
2-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111598362
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599059
3-[2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670262
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599056
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111599581

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111819603) is N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CN(C)C(=O)c1cccc(CCN/C(N)=N/Cc2ccc(OC(F)(F)F)cc2)c1.I.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is YXNZCDPKDXYINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2.HI/c1-27(2)18(28)16-5-3-4-14(12-16)10-11-25-19(24)26-13-15-6-8-17(9-7-15)29-20(21,22)23;/h3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 536.34 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111819603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).