methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

C20H26FIN4O3 — CID 111681647

IUPACmethyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C20H25FN4O3.HI/c1-14(28-18-6-4-5-16(21)11-18)12-23-19(22-2)24-13-15-7-9-17(10-8-15)25-20(26)27-3;/h4-11,14H,12-13H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyVTZWIEIDCLXBPI-UHFFFAOYSA-N
MW516.36 g/mol
LogP3.75
Rot. Bonds7

About methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111681647) has the molecular formula C20H26FIN4O3 and a molecular weight of 516.36 g/mol. Its IUPAC name is methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111681647
Molecular FormulaC20H26FIN4O3
Molecular Weight516.36 g/mol
Exact Mass516.10
IUPAC Namemethyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C20H25FN4O3.HI/c1-14(28-18-6-4-5-16(21)11-18)12-23-19(22-2)24-13-15-7-9-17(10-8-15)25-20(26)27-3;/h4-11,14H,12-13H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyVTZWIEIDCLXBPI-UHFFFAOYSA-N
XLogP3.75
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 53.75
H-Bond Donors ≤ 53
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]-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-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
1-[(4-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681671
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111231923
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111680905
1-[2-(3-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111681525
N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111680908
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111503666
1-[4-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111678808

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (CID 111681647) is methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is C/N=C(/NCc1ccc(NC(=O)OC)cc1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is VTZWIEIDCLXBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3.HI/c1-14(28-18-6-4-5-16(21)11-18)12-23-19(22-2)24-13-15-7-9-17(10-8-15)25-20(26)27-3;/h4-11,14H,12-13H2,1-3H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 516.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111681647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).