tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C21H29FIN5O3 — CID 111883558

IUPACtert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(Oc2cccc(F)c2)nc1.I
InChIInChI=1S/C21H28FN5O3.HI/c1-21(2,3)30-20(28)25-11-10-24-19(23-4)27-14-15-8-9-18(26-13-15)29-17-7-5-6-16(22)12-17;/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,28)(H2,23,24,27);1H
InChIKeyAJCHMKWEPYMYDJ-UHFFFAOYSA-N
MW545.40 g/mol
LogP3.82
Rot. Bonds7

About tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111883558) has the molecular formula C21H29FIN5O3 and a molecular weight of 545.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111883558
Molecular FormulaC21H29FIN5O3
Molecular Weight545.40 g/mol
Exact Mass545.13
IUPAC Nametert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(Oc2cccc(F)c2)nc1.I
InChIInChI=1S/C21H28FN5O3.HI/c1-21(2,3)30-20(28)25-11-10-24-19(23-4)27-14-15-8-9-18(26-13-15)29-17-7-5-6-16(22)12-17;/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,28)(H2,23,24,27);1H
InChIKeyAJCHMKWEPYMYDJ-UHFFFAOYSA-N
XLogP3.82
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.40
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

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Related Compounds

1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875939
1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151288
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005503
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111877636
tert-butyl N-[2-[[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885289
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351472
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249543
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360984
1-[2-(2-butoxyethoxy)ethyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111694155
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340995
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 109431757
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138860

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111883558) is tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(Oc2cccc(F)c2)nc1.I.
What is the InChIKey of tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is AJCHMKWEPYMYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3.HI/c1-21(2,3)30-20(28)25-11-10-24-19(23-4)27-14-15-8-9-18(26-13-15)29-17-7-5-6-16(22)12-17;/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,28)(H2,23,24,27);1H.
What are the key properties of tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 545.40 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111883558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).