N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

C16H26FIN4O — CID 111231110

IUPACN-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCNC(=O)C(C)C.I
InChIInChI=1S/C16H25FN4O.HI/c1-4-18-16(20-10-9-19-15(22)12(2)3)21-11-13-5-7-14(17)8-6-13;/h5-8,12H,4,9-11H2,1-3H3,(H,19,22)(H2,18,20,21);1H
InChIKeyKBQKOYMCOVSLJY-UHFFFAOYSA-N
MW436.31 g/mol
LogP2.27
Rot. Bonds7

About N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111231110) has the molecular formula C16H26FIN4O and a molecular weight of 436.31 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111231110
Molecular FormulaC16H26FIN4O
Molecular Weight436.31 g/mol
Exact Mass436.11
IUPAC NameN-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCNC(=O)C(C)C.I
InChIInChI=1S/C16H25FN4O.HI/c1-4-18-16(20-10-9-19-15(22)12(2)3)21-11-13-5-7-14(17)8-6-13;/h5-8,12H,4,9-11H2,1-3H3,(H,19,22)(H2,18,20,21);1H
InChIKeyKBQKOYMCOVSLJY-UHFFFAOYSA-N
XLogP2.27
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.27
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

1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978244
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111231884
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
N-ethyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111231541
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001670
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111174830
N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111231054
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111396091
N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111310826

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111231110) is N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCCNC(=O)C(C)C.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is KBQKOYMCOVSLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O.HI/c1-4-18-16(20-10-9-19-15(22)12(2)3)21-11-13-5-7-14(17)8-6-13;/h5-8,12H,4,9-11H2,1-3H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 436.31 g/mol, XLogP of 2.27, 7 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'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111231110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).