tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate

C17H32N6O3 — CID 111554287

IUPACtert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCc1nc(C(C)C)no1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N6O3/c1-7-18-15(20-10-11-21-16(24)25-17(4,5)6)19-9-8-13-22-14(12(2)3)23-26-13/h12H,7-11H2,1-6H3,(H,21,24)(H2,18,19,20)
InChIKeyHHJNDXCCVZUKGW-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.82
Rot. Bonds8

About tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111554287) has the molecular formula C17H32N6O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111554287
Molecular FormulaC17H32N6O3
Molecular Weight368.48 g/mol
Exact Mass368.25
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCc1nc(C(C)C)no1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N6O3/c1-7-18-15(20-10-11-21-16(24)25-17(4,5)6)19-9-8-13-22-14(12(2)3)23-26-13/h12H,7-11H2,1-6H3,(H,21,24)(H2,18,19,20)
InChIKeyHHJNDXCCVZUKGW-UHFFFAOYSA-N
XLogP1.82
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.82
H-Bond Donors ≤ 53
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

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
N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111554437
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554717
1-ethyl-2-pentyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554318
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111782351
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
1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111160754
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111239713
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111343832
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649050
tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886649
1-ethyl-3-heptan-2-yl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111782095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate (CID 111554287) is tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCc1nc(C(C)C)no1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is HHJNDXCCVZUKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O3/c1-7-18-15(20-10-11-21-16(24)25-17(4,5)6)19-9-8-13-22-14(12(2)3)23-26-13/h12H,7-11H2,1-6H3,(H,21,24)(H2,18,19,20).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 368.48 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111554287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).