N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide

C12H16N2O3 — CID 118060240

IUPACN'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide
SMILESCCCC/N=C(\NO)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16N2O3/c1-2-3-6-13-12(14-15)9-4-5-10-11(7-9)17-8-16-10/h4-5,7,15H,2-3,6,8H2,1H3,(H,13,14)
InChIKeyDFPSTAYFIRUMPD-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.94
Rot. Bonds4

About N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide

N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide (PubChem CID 118060240) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide.

Molecular Properties

Compound NameN'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide
PubChem CID118060240
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide
SMILESCCCC/N=C(\NO)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16N2O3/c1-2-3-6-13-12(14-15)9-4-5-10-11(7-9)17-8-16-10/h4-5,7,15H,2-3,6,8H2,1H3,(H,13,14)
InChIKeyDFPSTAYFIRUMPD-UHFFFAOYSA-N
XLogP1.94
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate
CID 42665445
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine
CID 111151244
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
CID 111072004
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
5-[(E)-pent-2-en-3-yl]-1,3-benzodioxole
CID 95366716
N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932
1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione
CID 175530623
N-(1-aminohexan-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119667368
N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2186552

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide?
The IUPAC name of N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide (CID 118060240) is N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide.
What is the SMILES notation for N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide?
The canonical SMILES for N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide is CCCC/N=C(\NO)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide?
The InChIKey is DFPSTAYFIRUMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-3-6-13-12(14-15)9-4-5-10-11(7-9)17-8-16-10/h4-5,7,15H,2-3,6,8H2,1H3,(H,13,14).
What are the key properties of N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide?
N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide has a molecular weight of 236.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-hydroxy-1,3-benzodioxole-5-carboximidamide is sourced from PubChem (CID 118060240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).