2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine

C17H26N4O — CID 111073429

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine
SMILESN/C(=N\CC1Cc2ccccc21)NCCCN1CCOCC1
InChIInChI=1S/C17H26N4O/c18-17(19-6-3-7-21-8-10-22-11-9-21)20-13-15-12-14-4-1-2-5-16(14)15/h1-2,4-5,15H,3,6-13H2,(H3,18,19,20)
InChIKeyTYWYTCHYAWXGIH-UHFFFAOYSA-N
MW302.42 g/mol
LogP0.95
Rot. Bonds6

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111073429) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111073429
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine
SMILESN/C(=N\CC1Cc2ccccc21)NCCCN1CCOCC1
InChIInChI=1S/C17H26N4O/c18-17(19-6-3-7-21-8-10-22-11-9-21)20-13-15-12-14-4-1-2-5-16(14)15/h1-2,4-5,15H,3,6-13H2,(H3,18,19,20)
InChIKeyTYWYTCHYAWXGIH-UHFFFAOYSA-N
XLogP0.95
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
CID 111073415
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-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187821
1-(3-morpholin-4-ylpropyl)-2-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558587
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111026780
(1S,2S)-1-(dichloromethyl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 7038980
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111073412
2-[(1-benzylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111078017
2-(3-hydroxy-2-phenylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111799936
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111039747
2-[2-(2,3-dihydroindol-1-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111067792
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine (CID 111073429) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine is N/C(=N\CC1Cc2ccccc21)NCCCN1CCOCC1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is TYWYTCHYAWXGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c18-17(19-6-3-7-21-8-10-22-11-9-21)20-13-15-12-14-4-1-2-5-16(14)15/h1-2,4-5,15H,3,6-13H2,(H3,18,19,20).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 302.42 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 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-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111073429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).