2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine

C16H27N3O2 — CID 111045824

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1cccc(OC)c1OC
InChIInChI=1S/C16H27N3O2/c1-4-5-6-7-11-18-16(17)19-12-13-9-8-10-14(20-2)15(13)21-3/h8-10H,4-7,11-12H2,1-3H3,(H3,17,18,19)
InChIKeyVAXHQTZYMDQHBI-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.69
Rot. Bonds9

About 2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine

2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine (PubChem CID 111045824) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
PubChem CID111045824
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1cccc(OC)c1OC
InChIInChI=1S/C16H27N3O2/c1-4-5-6-7-11-18-16(17)19-12-13-9-8-10-14(20-2)15(13)21-3/h8-10H,4-7,11-12H2,1-3H3,(H3,17,18,19)
InChIKeyVAXHQTZYMDQHBI-UHFFFAOYSA-N
XLogP2.69
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.69
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

1-butyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051883
2-[(2,3-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 75419036
2-[(2,4-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111044198
1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077305
1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032462
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine
CID 111034457
2-[(2,3-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111045820
1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111808577
1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine
CID 111076433
1-hexyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820601
1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037930
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111799780

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine (CID 111045824) is 2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine is CCCCCCN/C(N)=N/Cc1cccc(OC)c1OC.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine?
The InChIKey is VAXHQTZYMDQHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-5-6-7-11-18-16(17)19-12-13-9-8-10-14(20-2)15(13)21-3/h8-10H,4-7,11-12H2,1-3H3,(H3,17,18,19).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine?
2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine has a molecular weight of 293.41 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine is sourced from PubChem (CID 111045824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).