3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide

C14H21N3O — CID 66417566

IUPAC3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N(C)CC1Cc2ccccc21
InChIInChI=1S/C14H21N3O/c1-10(7-14(15)16-18)17(2)9-12-8-11-5-3-4-6-13(11)12/h3-6,10,12,18H,7-9H2,1-2H3,(H2,15,16)
InChIKeyRXAPOGPIQMAWSK-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.78
Rot. Bonds5

About 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide

3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide (PubChem CID 66417566) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide
PubChem CID66417566
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N(C)CC1Cc2ccccc21
InChIInChI=1S/C14H21N3O/c1-10(7-14(15)16-18)17(2)9-12-8-11-5-3-4-6-13(11)12/h3-6,10,12,18H,7-9H2,1-2H3,(H2,15,16)
InChIKeyRXAPOGPIQMAWSK-UHFFFAOYSA-N
XLogP1.78
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide
CID 66409987
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide
CID 66410203
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
CID 76987704
3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide
CID 77133118
N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 77136038
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397141
2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid
CID 66418561
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-methyloctan-1-amine
CID 23382324
3-[2-(2-ethoxyphenoxy)ethyl-methylamino]-N'-hydroxybutanimidamide
CID 77073448
3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(propan-2-yl)amino]propan-1-ol
CID 66395652
3-[cyclobutyl(methyl)amino]-N'-hydroxybutanimidamide
CID 104873509
2-(2,3-dihydro-1H-inden-1-yl)-N'-hydroxyethanimidamide
CID 15744568

Frequently Asked Questions

What is the IUPAC name of 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide (CID 66417566) is 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide is CC(C/C(N)=N/O)N(C)CC1Cc2ccccc21.
What is the InChIKey of 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide?
The InChIKey is RXAPOGPIQMAWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10(7-14(15)16-18)17(2)9-12-8-11-5-3-4-6-13(11)12/h3-6,10,12,18H,7-9H2,1-2H3,(H2,15,16).
What are the key properties of 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide?
3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide has a molecular weight of 247.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 66417566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).