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

C13H25IN6O2 — CID 111382988

IUPACN-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCc1nc(C)no1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C13H24N6O2.HI/c1-9-17-11(21-19-9)6-7-15-12(14-5)16-8-10(20)18-13(2,3)4;/h6-8H2,1-5H3,(H,18,20)(H2,14,15,16);1H
InChIKeyBKJMTTWWOZOOSH-UHFFFAOYSA-N
MW424.29 g/mol
LogP0.62
Rot. Bonds5

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

N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111382988) has the molecular formula C13H25IN6O2 and a molecular weight of 424.29 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111382988
Molecular FormulaC13H25IN6O2
Molecular Weight424.29 g/mol
Exact Mass424.11
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCc1nc(C)no1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C13H24N6O2.HI/c1-9-17-11(21-19-9)6-7-15-12(14-5)16-8-10(20)18-13(2,3)4;/h6-8H2,1-5H3,(H,18,20)(H2,14,15,16);1H
InChIKeyBKJMTTWWOZOOSH-UHFFFAOYSA-N
XLogP0.62
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 50.62
H-Bond Donors ≤ 53
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

N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111554731
N-tert-butyl-2-[[ethylamino-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methylidene]amino]acetamide
CID 111384789
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-propylguanidine
CID 111226917
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943506
N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384742
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111943507
1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 119151403
N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384743
N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111649380
tert-butyl N-[2-[[N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884386
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866939

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111382988) is N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCCc1nc(C)no1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is BKJMTTWWOZOOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O2.HI/c1-9-17-11(21-19-9)6-7-15-12(14-5)16-8-10(20)18-13(2,3)4;/h6-8H2,1-5H3,(H,18,20)(H2,14,15,16);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 424.29 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111382988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).