tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate

C18H36N4O3 — CID 111799594

IUPACtert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate
SMILESC/N=C(/NCCC1CCCN(C(=O)OC(C)(C)C)C1)NC(C)COC
InChIInChI=1S/C18H36N4O3/c1-14(13-24-6)21-16(19-5)20-10-9-15-8-7-11-22(12-15)17(23)25-18(2,3)4/h14-15H,7-13H2,1-6H3,(H2,19,20,21)
InChIKeyOOUUHPQFTYZVQZ-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.22
Rot. Bonds6

About tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 111799594) has the molecular formula C18H36N4O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID111799594
Molecular FormulaC18H36N4O3
Molecular Weight356.51 g/mol
Exact Mass356.28
IUPAC Nametert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate
SMILESC/N=C(/NCCC1CCCN(C(=O)OC(C)(C)C)C1)NC(C)COC
InChIInChI=1S/C18H36N4O3/c1-14(13-24-6)21-16(19-5)20-10-9-15-8-7-11-22(12-15)17(23)25-18(2,3)4/h14-15H,7-13H2,1-6H3,(H2,19,20,21)
InChIKeyOOUUHPQFTYZVQZ-UHFFFAOYSA-N
XLogP2.22
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.22
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'}

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Related Compounds

tert-butyl 3-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799699
tert-butyl 3-[2-(4-methylpentan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 103782879
tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 111227263
tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799539
tert-butyl 3-[2-(5,5-dimethylhexan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 114279953
tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111236937
tert-butyl 3-[2-(pentan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 103782880
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111887554
tert-butyl (3R)-3-[2-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 98214480
tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 110939622
tert-butyl 3-[2-[(2-methylcyclopentyl)amino]ethyl]piperidine-1-carboxylate
CID 103748321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate (CID 111799594) is tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate is C/N=C(/NCCC1CCCN(C(=O)OC(C)(C)C)C1)NC(C)COC.
What is the InChIKey of tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is OOUUHPQFTYZVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O3/c1-14(13-24-6)21-16(19-5)20-10-9-15-8-7-11-22(12-15)17(23)25-18(2,3)4/h14-15H,7-13H2,1-6H3,(H2,19,20,21).
What are the key properties of tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 356.51 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 111799594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).