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

C15H28N6O3 — CID 111886649

IUPACtert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1nc(C)no1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N6O3/c1-6-16-13(19-10-12-20-11(2)21-24-12)17-8-7-9-18-14(22)23-15(3,4)5/h6-10H2,1-5H3,(H,18,22)(H2,16,17,19)
InChIKeyUOPWPERULXBHAZ-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.35
Rot. Bonds7

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

tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111886649) has the molecular formula C15H28N6O3 and a molecular weight of 340.43 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111886649
Molecular FormulaC15H28N6O3
Molecular Weight340.43 g/mol
Exact Mass340.22
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1nc(C)no1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N6O3/c1-6-16-13(19-10-12-20-11(2)21-24-12)17-8-7-9-18-14(22)23-15(3,4)5/h6-10H2,1-5H3,(H,18,22)(H2,16,17,19)
InChIKeyUOPWPERULXBHAZ-UHFFFAOYSA-N
XLogP1.35
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.35
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'}

Analyze tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886010
1-ethyl-3-hexyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111160924
tert-butyl N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111676304
tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111885899
tert-butyl N-[2-[[N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884386
tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 111887439
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 N-[3-[[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887417
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
tert-butyl N-[3-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886674
tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111617803
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate (CID 111886649) is tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate is CCN/C(=N\Cc1nc(C)no1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is UOPWPERULXBHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O3/c1-6-16-13(19-10-12-20-11(2)21-24-12)17-8-7-9-18-14(22)23-15(3,4)5/h6-10H2,1-5H3,(H,18,22)(H2,16,17,19).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 340.43 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).