tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate

C18H36N4O2S — CID 111629314

IUPACtert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCCCSC)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H36N4O2S/c1-18(2,3)24-17(23)22-11-8-15(9-12-22)14-21-16(19-4)20-10-6-7-13-25-5/h15H,6-14H2,1-5H3,(H2,19,20,21)
InChIKeyHWNPRPLURQFWHP-UHFFFAOYSA-N
MW372.58 g/mol
LogP2.94
Rot. Bonds7

About tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111629314) has the molecular formula C18H36N4O2S and a molecular weight of 372.58 g/mol. Its IUPAC name is tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111629314
Molecular FormulaC18H36N4O2S
Molecular Weight372.58 g/mol
Exact Mass372.26
IUPAC Nametert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCCCSC)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H36N4O2S/c1-18(2,3)24-17(23)22-11-8-15(9-12-22)14-21-16(19-4)20-10-6-7-13-25-5/h15H,6-14H2,1-5H3,(H2,19,20,21)
InChIKeyHWNPRPLURQFWHP-UHFFFAOYSA-N
XLogP2.94
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

tert-butyl 4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111626283
tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111406981
tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111393178
tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466468
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111198792
tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110927242
tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111417184
tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249127
tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799699
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111627021
tert-butyl 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111887554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111629314) is tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate is C/N=C(\NCCCCSC)NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is HWNPRPLURQFWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O2S/c1-18(2,3)24-17(23)22-11-8-15(9-12-22)14-21-16(19-4)20-10-6-7-13-25-5/h15H,6-14H2,1-5H3,(H2,19,20,21).
What are the key properties of tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 372.58 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111629314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).