1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide

C17H28IN3O — CID 110062160

IUPAC1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC1CCCc2cc(OC)ccc21.I
InChIInChI=1S/C17H27N3O.HI/c1-3-4-10-19-17(18)20-12-14-7-5-6-13-11-15(21-2)8-9-16(13)14;/h8-9,11,14H,3-7,10,12H2,1-2H3,(H3,18,19,20);1H
InChIKeyPEKHCCUUOYQRIZ-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.44
Rot. Bonds6

About 1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide

1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide (PubChem CID 110062160) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
PubChem CID110062160
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CC1CCCc2cc(OC)ccc21.I
InChIInChI=1S/C17H27N3O.HI/c1-3-4-10-19-17(18)20-12-14-7-5-6-13-11-15(21-2)8-9-16(13)14;/h8-9,11,14H,3-7,10,12H2,1-2H3,(H3,18,19,20);1H
InChIKeyPEKHCCUUOYQRIZ-UHFFFAOYSA-N
XLogP3.44
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide (CID 110062160) is 1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide is CCCCN/C(N)=N/CC1CCCc2cc(OC)ccc21.I.
What is the InChIKey of 1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The InChIKey is PEKHCCUUOYQRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-4-10-19-17(18)20-12-14-7-5-6-13-11-15(21-2)8-9-16(13)14;/h8-9,11,14H,3-7,10,12H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110062160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).