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

C14H21N3O — CID 66409987

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide
SMILESCCC(C/C(N)=N/O)NCC1Cc2ccccc21
InChIInChI=1S/C14H21N3O/c1-2-12(8-14(15)17-18)16-9-11-7-10-5-3-4-6-13(10)11/h3-6,11-12,16,18H,2,7-9H2,1H3,(H2,15,17)
InChIKeyHYFAOQPAWCKESF-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.83
Rot. Bonds6

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

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide (PubChem CID 66409987) 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-trienylmethylamino)-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide
PubChem CID66409987
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide
SMILESCCC(C/C(N)=N/O)NCC1Cc2ccccc21
InChIInChI=1S/C14H21N3O/c1-2-12(8-14(15)17-18)16-9-11-7-10-5-3-4-6-13(10)11/h3-6,11-12,16,18H,2,7-9H2,1H3,(H2,15,17)
InChIKeyHYFAOQPAWCKESF-UHFFFAOYSA-N
XLogP1.83
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide (CID 66409987) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide is CCC(C/C(N)=N/O)NCC1Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide?
The InChIKey is HYFAOQPAWCKESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-12(8-14(15)17-18)16-9-11-7-10-5-3-4-6-13(10)11/h3-6,11-12,16,18H,2,7-9H2,1H3,(H2,15,17).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N'-hydroxypentanimidamide has a molecular weight of 247.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 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-trienylmethylamino)-N'-hydroxypentanimidamide is sourced from PubChem (CID 66409987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).