tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

C18H34N4O3 — CID 110033289

IUPACtert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCC2CCCCO2)CC1
InChIInChI=1S/C18H34N4O3/c1-18(2,3)25-17(23)22-12-10-21(11-13-22)16(19)20-9-6-8-15-7-4-5-14-24-15/h15H,4-14H2,1-3H3,(H2,19,20)
InChIKeyXSPZLAQGYQRNHZ-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.20
Rot. Bonds4

About tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 110033289) has the molecular formula C18H34N4O3 and a molecular weight of 354.50 g/mol. Its IUPAC name is tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID110033289
Molecular FormulaC18H34N4O3
Molecular Weight354.50 g/mol
Exact Mass354.26
IUPAC Nametert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCC2CCCCO2)CC1
InChIInChI=1S/C18H34N4O3/c1-18(2,3)25-17(23)22-12-10-21(11-13-22)16(19)20-9-6-8-15-7-4-5-14-24-15/h15H,4-14H2,1-3H3,(H2,19,20)
InChIKeyXSPZLAQGYQRNHZ-UHFFFAOYSA-N
XLogP2.20
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

4-methyl-N'-[3-(oxan-2-yl)propyl]piperidine-1-carboximidamide
CID 110033267
tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111818504
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111816141
ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110033296
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide
CID 110018672
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
4-(4-chlorophenyl)-N'-[3-(oxan-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110033350
N'-[2-(oxan-2-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 110018757
tert-butyl 4-[3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111070898
tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111099187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 110033289) is tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCC2CCCCO2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is XSPZLAQGYQRNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3/c1-18(2,3)25-17(23)22-12-10-21(11-13-22)16(19)20-9-6-8-15-7-4-5-14-24-15/h15H,4-14H2,1-3H3,(H2,19,20).
What are the key properties of tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 354.50 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110033289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).