1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

C19H31N3O — CID 111717478

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCC1Cc2ccccc21)C(C)C
InChIInChI=1S/C19H31N3O/c1-5-23-18(14(2)3)10-11-21-19(20-4)22-13-16-12-15-8-6-7-9-17(15)16/h6-9,14,16,18H,5,10-13H2,1-4H3,(H2,20,21,22)
InChIKeyXVIQUSHGRRGMCR-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.94
Rot. Bonds8

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (PubChem CID 111717478) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
PubChem CID111717478
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCC1Cc2ccccc21)C(C)C
InChIInChI=1S/C19H31N3O/c1-5-23-18(14(2)3)10-11-21-19(20-4)22-13-16-12-15-8-6-7-9-17(15)16/h6-9,14,16,18H,5,10-13H2,1-4H3,(H2,20,21,22)
InChIKeyXVIQUSHGRRGMCR-UHFFFAOYSA-N
XLogP2.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894569
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945681
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942523
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402325
1-(3-ethoxy-4-methylpentyl)-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 111542818
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373622
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999973
1-(3-ethoxy-4-methylpentyl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111716859
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682387
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574791
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111716960

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (CID 111717478) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is CCOC(CCN/C(=N\C)NCC1Cc2ccccc21)C(C)C.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The InChIKey is XVIQUSHGRRGMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-5-23-18(14(2)3)10-11-21-19(20-4)22-13-16-12-15-8-6-7-9-17(15)16/h6-9,14,16,18H,5,10-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine has a molecular weight of 317.48 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is sourced from PubChem (CID 111717478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).