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

C22H32N6O3 — CID 111100338

IUPACtert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCc1noc(-c2ccc(CC/N=C(\N)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1
InChIInChI=1S/C22H32N6O3/c1-5-18-25-19(31-26-18)17-8-6-16(7-9-17)10-11-24-20(23)27-12-14-28(15-13-27)21(29)30-22(2,3)4/h6-9H,5,10-15H2,1-4H3,(H2,23,24)
InChIKeyALVCZYWCJPEDAJ-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.71
Rot. Bonds5

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

tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111100338) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111100338
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Nametert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCc1noc(-c2ccc(CC/N=C(\N)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1
InChIInChI=1S/C22H32N6O3/c1-5-18-25-19(31-26-18)17-8-6-16(7-9-17)10-11-24-20(23)27-12-14-28(15-13-27)21(29)30-22(2,3)4/h6-9H,5,10-15H2,1-4H3,(H2,23,24)
InChIKeyALVCZYWCJPEDAJ-UHFFFAOYSA-N
XLogP2.71
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine;hydroiodide
CID 110935521
tert-butyl N-[2-[[N-ethyl-N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883996
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089933
tert-butyl 4-[[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 89127589
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'-[2-(1-benzofuran-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111818069
tert-butyl 4-[N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111041335
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099434
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23056730

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111100338) is tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate is CCc1noc(-c2ccc(CC/N=C(\N)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1.
What is the InChIKey of tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is ALVCZYWCJPEDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-5-18-25-19(31-26-18)17-8-6-16(7-9-17)10-11-24-20(23)27-12-14-28(15-13-27)21(29)30-22(2,3)4/h6-9H,5,10-15H2,1-4H3,(H2,23,24).
What are the key properties of tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 2.71, 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'-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111100338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).