N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

C16H24FIN4O — CID 136925711

IUPACN-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESC=CCN/C(=N/CCNC(=O)Cc1ccc(F)cc1)NCC.I
InChIInChI=1S/C16H23FN4O.HI/c1-3-9-20-16(18-4-2)21-11-10-19-15(22)12-13-5-7-14(17)8-6-13;/h3,5-8H,1,4,9-12H2,2H3,(H,19,22)(H2,18,20,21);1H
InChIKeySGCCREXOMLNHDF-UHFFFAOYSA-N
MW434.30 g/mol
LogP1.84
Rot. Bonds8

About N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 136925711) has the molecular formula C16H24FIN4O and a molecular weight of 434.30 g/mol. Its IUPAC name is N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID136925711
Molecular FormulaC16H24FIN4O
Molecular Weight434.30 g/mol
Exact Mass434.10
IUPAC NameN-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESC=CCN/C(=N/CCNC(=O)Cc1ccc(F)cc1)NCC.I
InChIInChI=1S/C16H23FN4O.HI/c1-3-9-20-16(18-4-2)21-11-10-19-15(22)12-13-5-7-14(17)8-6-13;/h3,5-8H,1,4,9-12H2,2H3,(H,19,22)(H2,18,20,21);1H
InChIKeySGCCREXOMLNHDF-UHFFFAOYSA-N
XLogP1.84
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 51.84
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110988552
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109471798
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 109471799
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 110981151
N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 136925839
N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111209649
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111351181
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111159266
1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136926015
N-[2-[[amino(diethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111091948
N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136925803
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111174830

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (CID 136925711) is N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is C=CCN/C(=N/CCNC(=O)Cc1ccc(F)cc1)NCC.I.
What is the InChIKey of N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is SGCCREXOMLNHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O.HI/c1-3-9-20-16(18-4-2)21-11-10-19-15(22)12-13-5-7-14(17)8-6-13;/h3,5-8H,1,4,9-12H2,2H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 434.30 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 136925711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).