tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide

C14H29IN4O2 — CID 110927242

IUPACtert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NC)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C14H28N4O2.HI/c1-14(2,3)20-13(19)18-8-6-11(7-9-18)10-17-12(15-4)16-5;/h11H,6-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyRMGPPQIFYLYHJT-UHFFFAOYSA-N
MW412.32 g/mol
LogP2.05
Rot. Bonds2

About tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 110927242) has the molecular formula C14H29IN4O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID110927242
Molecular FormulaC14H29IN4O2
Molecular Weight412.32 g/mol
Exact Mass412.13
IUPAC Nametert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NC)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C14H28N4O2.HI/c1-14(2,3)20-13(19)18-8-6-11(7-9-18)10-17-12(15-4)16-5;/h11H,6-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyRMGPPQIFYLYHJT-UHFFFAOYSA-N
XLogP2.05
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111417184
tert-butyl 3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 110029350
tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111210271
tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111393178
tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316865
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111629314
tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111406981
ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163945
tert-butyl 4-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 11701760
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
tert-butyl 4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110934744
tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 110029275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 110927242) is tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide is C/N=C(\NC)NCC1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is RMGPPQIFYLYHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2.HI/c1-14(2,3)20-13(19)18-8-6-11(7-9-18)10-17-12(15-4)16-5;/h11H,6-10H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 412.32 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110927242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).