1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C18H29N3O — CID 111402325

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC1Cc2ccccc21
InChIInChI=1S/C18H29N3O/c1-14(2)13-22-10-6-9-20-18(19-3)21-12-16-11-15-7-4-5-8-17(15)16/h4-5,7-8,14,16H,6,9-13H2,1-3H3,(H2,19,20,21)
InChIKeyMTXRTHLJIYYLDC-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.55
Rot. Bonds8

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111402325) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111402325
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC1Cc2ccccc21
InChIInChI=1S/C18H29N3O/c1-14(2)13-22-10-6-9-20-18(19-3)21-12-16-11-15-7-4-5-8-17(15)16/h4-5,7-8,14,16H,6,9-13H2,1-3H3,(H2,19,20,21)
InChIKeyMTXRTHLJIYYLDC-UHFFFAOYSA-N
XLogP2.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945681
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401199
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-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942523
1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400637
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717478
1-(3-methoxypropyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 110975219
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373622
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620959
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111402325) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is MTXRTHLJIYYLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14(2)13-22-10-6-9-20-18(19-3)21-12-16-11-15-7-4-5-8-17(15)16/h4-5,7-8,14,16H,6,9-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 303.45 g/mol, XLogP of 2.55, 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)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111402325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).