tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C17H34IN5O2 — CID 109466233

IUPACtert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC1CCCN(C)C1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C17H33N5O2.HI/c1-17(2,3)24-16(23)22-11-14(12-22)20-15(18-4)19-9-13-7-6-8-21(5)10-13;/h13-14H,6-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyCAQRYHHRJYFWLT-UHFFFAOYSA-N
MW467.40 g/mol
LogP1.73
Rot. Bonds3

About tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466233) has the molecular formula C17H34IN5O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109466233
Molecular FormulaC17H34IN5O2
Molecular Weight467.40 g/mol
Exact Mass467.18
IUPAC Nametert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCC1CCCN(C)C1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C17H33N5O2.HI/c1-17(2,3)24-16(23)22-11-14(12-22)20-15(18-4)19-9-13-7-6-8-21(5)10-13;/h13-14H,6-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyCAQRYHHRJYFWLT-UHFFFAOYSA-N
XLogP1.73
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 51.73
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-[[[N'-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109466127
tert-butyl 3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 110029350
tert-butyl 3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467151
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 111227263
tert-butyl 3-[[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111916133
tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111993102
1-cyclohexyl-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111758792
tert-butyl 3-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465490
tert-butyl 3-[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467045
tert-butyl 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]azetidine-1-carboxylate;hydroiodide
CID 109466629
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466233) is tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCC1CCCN(C)C1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is CAQRYHHRJYFWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O2.HI/c1-17(2,3)24-16(23)22-11-14(12-22)20-15(18-4)19-9-13-7-6-8-21(5)10-13;/h13-14H,6-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).