2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide

C16H25FN4O — CID 111075665

IUPAC2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide
SMILESCCCCCC/N=C(\N)NCCNC(=O)c1ccccc1F
InChIInChI=1S/C16H25FN4O/c1-2-3-4-7-10-20-16(18)21-12-11-19-15(22)13-8-5-6-9-14(13)17/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,19,22)(H3,18,20,21)
InChIKeyOJTYEFBOUJOGPJ-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.04
Rot. Bonds9

About 2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide

2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide (PubChem CID 111075665) has the molecular formula C16H25FN4O and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide
PubChem CID111075665
Molecular FormulaC16H25FN4O
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Name2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide
SMILESCCCCCC/N=C(\N)NCCNC(=O)c1ccccc1F
InChIInChI=1S/C16H25FN4O/c1-2-3-4-7-10-20-16(18)21-12-11-19-15(22)13-8-5-6-9-14(13)17/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,19,22)(H3,18,20,21)
InChIKeyOJTYEFBOUJOGPJ-UHFFFAOYSA-N
XLogP2.04
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.04
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'}

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Related Compounds

N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-2-hydroxybenzamide
CID 111075603
1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
CID 111060701
N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
CID 111094065
1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide
CID 111813043
N-[2-[(N'-octylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111042780
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 111075697
octyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422546
hexadecyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422554
N-[2-[[amino(diethylamino)methylidene]amino]ethyl]-2-fluorobenzamide
CID 111075663
heptadecyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422555

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide (CID 111075665) is 2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide is CCCCCC/N=C(\N)NCCNC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide?
The InChIKey is OJTYEFBOUJOGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O/c1-2-3-4-7-10-20-16(18)21-12-11-19-15(22)13-8-5-6-9-14(13)17/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,19,22)(H3,18,20,21).
What are the key properties of 2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide?
2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide has a molecular weight of 308.40 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide is sourced from PubChem (CID 111075665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).