tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C17H30IN5O3 — CID 111813625

IUPACtert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)c1cc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)on1.I
InChIInChI=1S/C17H29N5O3.HI/c1-12(2)14-10-13(25-20-14)11-19-15(18)21-6-8-22(9-7-21)16(23)24-17(3,4)5;/h10,12H,6-9,11H2,1-5H3,(H2,18,19);1H
InChIKeyPPWKQJLPBOCOSX-UHFFFAOYSA-N
MW479.36 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111813625) has the molecular formula C17H30IN5O3 and a molecular weight of 479.36 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111813625
Molecular FormulaC17H30IN5O3
Molecular Weight479.36 g/mol
Exact Mass479.14
IUPAC Nametert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)c1cc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)on1.I
InChIInChI=1S/C17H29N5O3.HI/c1-12(2)14-10-13(25-20-14)11-19-15(18)21-6-8-22(9-7-21)16(23)24-17(3,4)5;/h10,12H,6-9,11H2,1-5H3,(H2,18,19);1H
InChIKeyPPWKQJLPBOCOSX-UHFFFAOYSA-N
XLogP2.78
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111587080
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111078932
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111586778
N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111820191
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064481
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111080307
tert-butyl 4-[N'-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111817974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111813625) is tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)c1cc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)on1.I.
What is the InChIKey of tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is PPWKQJLPBOCOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3.HI/c1-12(2)14-10-13(25-20-14)11-19-15(18)21-6-8-22(9-7-21)16(23)24-17(3,4)5;/h10,12H,6-9,11H2,1-5H3,(H2,18,19);1H.
What are the key properties of tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 479.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111813625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).