tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide

C22H37IN4O3 — CID 111799539

IUPACtert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCCC1CCCN(C(=O)OC(C)(C)C)C1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C22H36N4O3.HI/c1-22(2,3)29-21(27)26-14-6-7-18(16-26)12-13-24-20(23-4)25-15-17-8-10-19(28-5)11-9-17;/h8-11,18H,6-7,12-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyFIJFTSQGXLIIOQ-UHFFFAOYSA-N
MW532.47 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111799539) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111799539
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC Nametert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCCC1CCCN(C(=O)OC(C)(C)C)C1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C22H36N4O3.HI/c1-22(2,3)29-21(27)26-14-6-7-18(16-26)12-13-24-20(23-4)25-15-17-8-10-19(28-5)11-9-17;/h8-11,18H,6-7,12-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyFIJFTSQGXLIIOQ-UHFFFAOYSA-N
XLogP4.02
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 54.02
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

tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799699
1-(2-cyclopropylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111604779
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111183724
tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 111227263
tert-butyl 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111887554
tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate
CID 111799594
tert-butyl 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
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1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968475
tert-butyl 3-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]piperidine-1-carboxylate
CID 109426652
tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111617314
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide (CID 111799539) is tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide is C/N=C(/NCCC1CCCN(C(=O)OC(C)(C)C)C1)NCc1ccc(OC)cc1.I.
What is the InChIKey of tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is FIJFTSQGXLIIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-22(2,3)29-21(27)26-14-6-7-18(16-26)12-13-24-20(23-4)25-15-17-8-10-19(28-5)11-9-17;/h8-11,18H,6-7,12-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111799539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).