tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

C18H32N6O3 — CID 111080307

IUPACtert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)c1noc(CCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C18H32N6O3/c1-13(2)15-21-14(27-22-15)7-6-8-20-16(19)23-9-11-24(12-10-23)17(25)26-18(3,4)5/h13H,6-12H2,1-5H3,(H2,19,20)
InChIKeyUUCXUYHNTQXKCZ-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.99
Rot. Bonds5

About tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111080307) has the molecular formula C18H32N6O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111080307
Molecular FormulaC18H32N6O3
Molecular Weight380.49 g/mol
Exact Mass380.25
IUPAC Nametert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)c1noc(CCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C18H32N6O3/c1-13(2)15-21-14(27-22-15)7-6-8-20-16(19)23-9-11-24(12-10-23)17(25)26-18(3,4)5/h13H,6-12H2,1-5H3,(H2,19,20)
InChIKeyUUCXUYHNTQXKCZ-UHFFFAOYSA-N
XLogP1.99
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
CID 111080323
tert-butyl 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1-carboxylate
CID 171130204
N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111080324
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
tert-butyl N-[2-[[N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883741
tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111813625
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111100338
tert-butyl 4-[N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111093516
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111080307) is tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)c1noc(CCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is UUCXUYHNTQXKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O3/c1-13(2)15-21-14(27-22-15)7-6-8-20-16(19)23-9-11-24(12-10-23)17(25)26-18(3,4)5/h13H,6-12H2,1-5H3,(H2,19,20).
What are the key properties of tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111080307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).