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

C15H22F3IN4O2 — CID 111597827

IUPACN-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC(C)(C)NC(=O)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C15H21F3N4O2.HI/c1-14(2,3)22-12(23)9-21-13(19)20-8-10-4-6-11(7-5-10)24-15(16,17)18;/h4-7H,8-9H2,1-3H3,(H,22,23)(H3,19,20,21);1H
InChIKeyVEICNMNISVEQSK-UHFFFAOYSA-N
MW474.27 g/mol
LogP2.52
Rot. Bonds5

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

N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111597827) has the molecular formula C15H22F3IN4O2 and a molecular weight of 474.27 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111597827
Molecular FormulaC15H22F3IN4O2
Molecular Weight474.27 g/mol
Exact Mass474.07
IUPAC NameN-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC(C)(C)NC(=O)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C15H21F3N4O2.HI/c1-14(2,3)22-12(23)9-21-13(19)20-8-10-4-6-11(7-5-10)24-15(16,17)18;/h4-7H,8-9H2,1-3H3,(H,22,23)(H3,19,20,21);1H
InChIKeyVEICNMNISVEQSK-UHFFFAOYSA-N
XLogP2.52
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 52.52
H-Bond Donors ≤ 53
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-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597828
N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597740
tert-butyl N-[2-methyl-1-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111757784
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
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-ethyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111599581
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
N-[4-[[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111598861
N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385297
N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111599505
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111597827) is N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is CC(C)(C)NC(=O)CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is VEICNMNISVEQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2.HI/c1-14(2,3)22-12(23)9-21-13(19)20-8-10-4-6-11(7-5-10)24-15(16,17)18;/h4-7H,8-9H2,1-3H3,(H,22,23)(H3,19,20,21);1H.
What are the key properties of N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 474.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111597827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).