methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate

C15H27N3O3 — CID 119131170

IUPACmethyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC1CCCCO1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C15H27N3O3/c1-16-15(17-11-13-5-3-4-10-21-13)18-8-6-12(7-9-18)14(19)20-2/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyXQYDWTSQDADBGB-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.02
Rot. Bonds3

About methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 119131170) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID119131170
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Namemethyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC1CCCCO1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C15H27N3O3/c1-16-15(17-11-13-5-3-4-10-21-13)18-8-6-12(7-9-18)14(19)20-2/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyXQYDWTSQDADBGB-UHFFFAOYSA-N
XLogP1.02
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255104
methyl 1-[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253671
N',4-dimethyl-N-(oxolan-2-ylmethyl)piperidine-1-carboximidamide
CID 111210675
methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253811
methyl 1-[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253652
methyl 1-[N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131162
ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994002
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226
methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119131071
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252477
ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156532

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate (CID 119131170) is methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCC1CCCCO1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is XQYDWTSQDADBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-16-15(17-11-13-5-3-4-10-21-13)18-8-6-12(7-9-18)14(19)20-2/h12-13H,3-11H2,1-2H3,(H,16,17).
What are the key properties of methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 119131170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).