tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide

C22H35FIN5O2 — CID 110988263

IUPACtert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1)NC1CC1.I
InChIInChI=1S/C22H34FN5O2.HI/c1-5-24-20(26-17-7-8-17)25-15-16-6-9-19(18(23)14-16)27-10-12-28(13-11-27)21(29)30-22(2,3)4;/h6,9,14,17H,5,7-8,10-13,15H2,1-4H3,(H2,24,25,26);1H
InChIKeyGQWRVKCHJDLKOZ-UHFFFAOYSA-N
MW547.46 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 110988263) has the molecular formula C22H35FIN5O2 and a molecular weight of 547.46 g/mol. Its IUPAC name is tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
PubChem CID110988263
Molecular FormulaC22H35FIN5O2
Molecular Weight547.46 g/mol
Exact Mass547.18
IUPAC Nametert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1)NC1CC1.I
InChIInChI=1S/C22H34FN5O2.HI/c1-5-24-20(26-17-7-8-17)25-15-16-6-9-19(18(23)14-16)27-10-12-28(13-11-27)21(29)30-22(2,3)4;/h6,9,14,17H,5,7-8,10-13,15H2,1-4H3,(H2,24,25,26);1H
InChIKeyGQWRVKCHJDLKOZ-UHFFFAOYSA-N
XLogP3.72
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 53.72
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'}

Analyze tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 3-[[N-ethyl-N'-[(3-fluoro-4-hydroxyphenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466204
1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 110958915
1-cyclopentyl-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 110992219
tert-butyl 3-[[N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467492
tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
CID 111088428
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530727
ethyl 4-[[N'-[(3-chloro-4-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327541
N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide
CID 111767703
tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730200
ethyl 4-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327591
tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730201
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide (CID 110988263) is tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1)NC1CC1.I.
What is the InChIKey of tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is GQWRVKCHJDLKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O2.HI/c1-5-24-20(26-17-7-8-17)25-15-16-6-9-19(18(23)14-16)27-10-12-28(13-11-27)21(29)30-22(2,3)4;/h6,9,14,17H,5,7-8,10-13,15H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 547.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110988263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).