2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine

C14H21N3 — CID 111073415

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine
SMILESCCCCN/C(N)=N/CC1Cc2ccccc21
InChIInChI=1S/C14H21N3/c1-2-3-8-16-14(15)17-10-12-9-11-6-4-5-7-13(11)12/h4-7,12H,2-3,8-10H2,1H3,(H3,15,16,17)
InChIKeyRIILPNWUSARAPO-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.03
Rot. Bonds5

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine (PubChem CID 111073415) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine
PubChem CID111073415
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine
SMILESCCCCN/C(N)=N/CC1Cc2ccccc21
InChIInChI=1S/C14H21N3/c1-2-3-8-16-14(15)17-10-12-9-11-6-4-5-7-13(11)12/h4-7,12H,2-3,8-10H2,1H3,(H3,15,16,17)
InChIKeyRIILPNWUSARAPO-UHFFFAOYSA-N
XLogP2.03
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

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-propylguanidine;hydroiodide
CID 110912152
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
CID 111151570
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111073412
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111073429
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
CID 110913304
2-[(1-methyl-2,3-dihydroindol-2-yl)methyl]-1-pentylguanidine
CID 70579765
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide
CID 66396017
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223188
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111073410
1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 110062160
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine
CID 111073437

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine (CID 111073415) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine is CCCCN/C(N)=N/CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine?
The InChIKey is RIILPNWUSARAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-2-3-8-16-14(15)17-10-12-9-11-6-4-5-7-13(11)12/h4-7,12H,2-3,8-10H2,1H3,(H3,15,16,17).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine has a molecular weight of 231.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine is sourced from PubChem (CID 111073415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).