methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

C16H25FIN3O3 — CID 111680931

IUPACmethyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(/NCC(C)Oc1cccc(F)c1)NCC(C)C(=O)OC.I
InChIInChI=1S/C16H24FN3O3.HI/c1-11(15(21)22-4)9-19-16(18-3)20-10-12(2)23-14-7-5-6-13(17)8-14;/h5-8,11-12H,9-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyYBBVVETZBOMHLW-UHFFFAOYSA-N
MW453.30 g/mol
LogP2.19
Rot. Bonds7

About methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111680931) has the molecular formula C16H25FIN3O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
PubChem CID111680931
Molecular FormulaC16H25FIN3O3
Molecular Weight453.30 g/mol
Exact Mass453.09
IUPAC Namemethyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(/NCC(C)Oc1cccc(F)c1)NCC(C)C(=O)OC.I
InChIInChI=1S/C16H24FN3O3.HI/c1-11(15(21)22-4)9-19-16(18-3)20-10-12(2)23-14-7-5-6-13(17)8-14;/h5-8,11-12H,9-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyYBBVVETZBOMHLW-UHFFFAOYSA-N
XLogP2.19
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[2-(3-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111681525
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111681420
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111681436
methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111681647
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111682008
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (CID 111680931) is methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is C/N=C(/NCC(C)Oc1cccc(F)c1)NCC(C)C(=O)OC.I.
What is the InChIKey of methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is YBBVVETZBOMHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3.HI/c1-11(15(21)22-4)9-19-16(18-3)20-10-12(2)23-14-7-5-6-13(17)8-14;/h5-8,11-12H,9-10H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 453.30 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111680931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).