tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate

C19H38N4O4 — CID 111406981

IUPACtert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCCOCCOC)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H38N4O4/c1-19(2,3)27-18(24)23-10-7-16(8-11-23)15-22-17(20-4)21-9-6-12-26-14-13-25-5/h16H,6-15H2,1-5H3,(H2,20,21,22)
InChIKeyVYKCURSDJNQMFD-UHFFFAOYSA-N
MW386.54 g/mol
LogP1.85
Rot. Bonds9

About tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111406981) has the molecular formula C19H38N4O4 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111406981
Molecular FormulaC19H38N4O4
Molecular Weight386.54 g/mol
Exact Mass386.29
IUPAC Nametert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCCCOCCOC)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H38N4O4/c1-19(2,3)27-18(24)23-10-7-16(8-11-23)15-22-17(20-4)21-9-6-12-26-14-13-25-5/h16H,6-15H2,1-5H3,(H2,20,21,22)
InChIKeyVYKCURSDJNQMFD-UHFFFAOYSA-N
XLogP1.85
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111393178
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111629314
tert-butyl 4-[[2-(2-methoxyethoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730211
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111407009
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111789681
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
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine
CID 111404251
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111404250
tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate
CID 95785445
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111406981) is tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is C/N=C(\NCCCOCCOC)NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is VYKCURSDJNQMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O4/c1-19(2,3)27-18(24)23-10-7-16(8-11-23)15-22-17(20-4)21-9-6-12-26-14-13-25-5/h16H,6-15H2,1-5H3,(H2,20,21,22).
What are the key properties of tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111406981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).