[N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate

C17H23N5O3 — CID 70422606

IUPAC[N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate
SMILESNCC(=O)O/C(=N/C1CCCCCCC1)Nc1ccc2nonc2c1
InChIInChI=1S/C17H23N5O3/c18-11-16(23)24-17(19-12-6-4-2-1-3-5-7-12)20-13-8-9-14-15(10-13)22-25-21-14/h8-10,12H,1-7,11,18H2,(H,19,20)
InChIKeyQFGXWRBVHYQUJB-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.61
Rot. Bonds3

About [N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate

[N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate (PubChem CID 70422606) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is [N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate.

Molecular Properties

Compound Name[N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate
PubChem CID70422606
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name[N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate
SMILESNCC(=O)O/C(=N/C1CCCCCCC1)Nc1ccc2nonc2c1
InChIInChI=1S/C17H23N5O3/c18-11-16(23)24-17(19-12-6-4-2-1-3-5-7-12)20-13-8-9-14-15(10-13)22-25-21-14/h8-10,12H,1-7,11,18H2,(H,19,20)
InChIKeyQFGXWRBVHYQUJB-UHFFFAOYSA-N
XLogP2.61
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1,3-bis(2,1,3-benzoxadiazol-5-yl)urea
CID 69090481
N-(2,1,3-benzoxadiazol-5-yl)-2-chloroacetamide
CID 166432071
4-(2-aminoethyl)-N-(2,1,3-benzoxadiazol-5-yl)benzamide
CID 172894686
2,1,3-benzoxadiazole-5-carbohydrazide
CID 2735455
N-[4-[(N-amino-N'-cyclohexylcarbamimidoyl)amino]phenyl]acetamide
CID 116511348
4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride
CID 120595805
N-(2,1,3-benzoxadiazol-5-yl)-5-prop-2-enoyl-5-azaspiro[2.3]hexane-2-carboxamide
CID 172887846
cyclohexylmethyl N-quinolin-7-ylcarbamate
CID 69258697
N-[3-[(N-amino-N'-cyclopentylcarbamimidoyl)amino]phenyl]acetamide
CID 116512225
(N,N'-dicyclohexylcarbamimidoyl) 2-[(3,5-ditert-butylphenyl)methylamino]acetate
CID 102463131
2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]pentanamide;dihydrochloride
CID 119860409
4-(aminomethyl)-N-(2-cyclobutyl-3H-benzimidazol-5-yl)oxane-4-carboxamide
CID 120940687

Frequently Asked Questions

What is the IUPAC name of [N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate?
The IUPAC name of [N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate (CID 70422606) is [N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate.
What is the SMILES notation for [N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate?
The canonical SMILES for [N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate is NCC(=O)O/C(=N/C1CCCCCCC1)Nc1ccc2nonc2c1.
What is the InChIKey of [N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate?
The InChIKey is QFGXWRBVHYQUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c18-11-16(23)24-17(19-12-6-4-2-1-3-5-7-12)20-13-8-9-14-15(10-13)22-25-21-14/h8-10,12H,1-7,11,18H2,(H,19,20).
What are the key properties of [N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate?
[N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate has a molecular weight of 345.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate is sourced from PubChem (CID 70422606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).