2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide

C13H19N3O — CID 66410203

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide
SMILESCCC(NCC1Cc2ccccc21)/C(N)=N/O
InChIInChI=1S/C13H19N3O/c1-2-12(13(14)16-17)15-8-10-7-9-5-3-4-6-11(9)10/h3-6,10,12,15,17H,2,7-8H2,1H3,(H2,14,16)
InChIKeyCUWBRBOALFBZQM-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.44
Rot. Bonds5

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide (PubChem CID 66410203) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide
PubChem CID66410203
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide
SMILESCCC(NCC1Cc2ccccc21)/C(N)=N/O
InChIInChI=1S/C13H19N3O/c1-2-12(13(14)16-17)15-8-10-7-9-5-3-4-6-11(9)10/h3-6,10,12,15,17H,2,7-8H2,1H3,(H2,14,16)
InChIKeyCUWBRBOALFBZQM-UHFFFAOYSA-N
XLogP1.44
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
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
3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide
CID 77133118
(2S)-2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanamide
CID 79024332
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-pentan-3-ylpropanamide
CID 66396391
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylpentan-2-yl]hydrazine
CID 105319265
3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(methyl)amino]-N'-hydroxybutanimidamide
CID 66417566
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921
N-(2,3-dihydro-1H-inden-2-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
CID 107856119
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 66416967

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide (CID 66410203) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide is CCC(NCC1Cc2ccccc21)/C(N)=N/O.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide?
The InChIKey is CUWBRBOALFBZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-12(13(14)16-17)15-8-10-7-9-5-3-4-6-11(9)10/h3-6,10,12,15,17H,2,7-8H2,1H3,(H2,14,16).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide has a molecular weight of 233.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 66410203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).