N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C20H24F3IN4O2 — CID 111599581

IUPACN-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C20H23F3N4O2.HI/c1-2-27(14-16-6-4-3-5-7-16)18(28)13-26-19(24)25-12-15-8-10-17(11-9-15)29-20(21,22)23;/h3-11H,2,12-14H2,1H3,(H3,24,25,26);1H
InChIKeyNBGVQQQMGCVPLJ-UHFFFAOYSA-N
MW536.34 g/mol
LogP3.66
Rot. Bonds8

About N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111599581) has the molecular formula C20H24F3IN4O2 and a molecular weight of 536.34 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111599581
Molecular FormulaC20H24F3IN4O2
Molecular Weight536.34 g/mol
Exact Mass536.09
IUPAC NameN-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C20H23F3N4O2.HI/c1-2-27(14-16-6-4-3-5-7-16)18(28)13-26-19(24)25-12-15-8-10-17(11-9-15)29-20(21,22)23;/h3-11H,2,12-14H2,1H3,(H3,24,25,26);1H
InChIKeyNBGVQQQMGCVPLJ-UHFFFAOYSA-N
XLogP3.66
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.34
LogP ≤ 53.66
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

4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111048294
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111597827
N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597740
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597828
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111819603
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
2-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111598362
tert-butyl N-[2-methyl-1-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111757784
1-(2-oxo-2-piperidin-1-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598752
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
N-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111599581) is N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is CCN(Cc1ccccc1)C(=O)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is NBGVQQQMGCVPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2.HI/c1-2-27(14-16-6-4-3-5-7-16)18(28)13-26-19(24)25-12-15-8-10-17(11-9-15)29-20(21,22)23;/h3-11H,2,12-14H2,1H3,(H3,24,25,26);1H.
What are the key properties of N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 536.34 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111599581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).