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

C15H22N2O — CID 66396017

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide
SMILESCCCCNC(=O)CNCC1Cc2ccccc21
InChIInChI=1S/C15H22N2O/c1-2-3-8-17-15(18)11-16-10-13-9-12-6-4-5-7-14(12)13/h4-7,13,16H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyOABOKIAIYMJZSE-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.83
Rot. Bonds7

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide (PubChem CID 66396017) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide
PubChem CID66396017
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide
SMILESCCCCNC(=O)CNCC1Cc2ccccc21
InChIInChI=1S/C15H22N2O/c1-2-3-8-17-15(18)11-16-10-13-9-12-6-4-5-7-14(12)13/h4-7,13,16H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyOABOKIAIYMJZSE-UHFFFAOYSA-N
XLogP1.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061
N-butyl-2-(2,3-dihydro-1H-inden-2-yl)acetamide
CID 125481439
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-(2-fluorophenyl)acetamide
CID 66396783
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(propylamino)propan-2-one
CID 116562836
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine
CID 111073415
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
CID 66418506
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
CID 104644694
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-propoxypropan-1-amine
CID 82940467
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-morpholin-4-ylethanone
CID 66395230
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine;hydroiodide
CID 111073414
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
CID 111151570

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide (CID 66396017) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide is CCCCNC(=O)CNCC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide?
The InChIKey is OABOKIAIYMJZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-3-8-17-15(18)11-16-10-13-9-12-6-4-5-7-14(12)13/h4-7,13,16H,2-3,8-11H2,1H3,(H,17,18).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide has a molecular weight of 246.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide is sourced from PubChem (CID 66396017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).