N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

C16H23F4IN4O — CID 109471798

IUPACN-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCNC(=O)Cc1ccc(F)cc1.I
InChIInChI=1S/C16H22F4N4O.HI/c1-2-21-15(23-8-7-16(18,19)20)24-10-9-22-14(25)11-12-3-5-13(17)6-4-12;/h3-6H,2,7-11H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeyYRBUSIFONJREPF-UHFFFAOYSA-N
MW490.28 g/mol
LogP2.61
Rot. Bonds8

About N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 109471798) has the molecular formula C16H23F4IN4O and a molecular weight of 490.28 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID109471798
Molecular FormulaC16H23F4IN4O
Molecular Weight490.28 g/mol
Exact Mass490.09
IUPAC NameN-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCNC(=O)Cc1ccc(F)cc1.I
InChIInChI=1S/C16H22F4N4O.HI/c1-2-21-15(23-8-7-16(18,19)20)24-10-9-22-14(25)11-12-3-5-13(17)6-4-12;/h3-6H,2,7-11H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeyYRBUSIFONJREPF-UHFFFAOYSA-N
XLogP2.61
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.28
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 109471799
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111351181
N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 136925711
N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111209649
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111174830
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111938504
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110996221
N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111393003
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111714947
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110988552
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111986731
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111218073

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (CID 109471798) is N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCNC(=O)Cc1ccc(F)cc1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is YRBUSIFONJREPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4N4O.HI/c1-2-21-15(23-8-7-16(18,19)20)24-10-9-22-14(25)11-12-3-5-13(17)6-4-12;/h3-6H,2,7-11H2,1H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 490.28 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 109471798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).