1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C15H25N3O3 — CID 111032462

IUPAC1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C15H25N3O3/c1-5-6-7-17-15(16)18-10-11-8-13(20-3)14(21-4)9-12(11)19-2/h8-9H,5-7,10H2,1-4H3,(H3,16,17,18)
InChIKeyFFKHHYIHXKSHHK-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.92
Rot. Bonds8

About 1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111032462) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111032462
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C15H25N3O3/c1-5-6-7-17-15(16)18-10-11-8-13(20-3)14(21-4)9-12(11)19-2/h8-9H,5-7,10H2,1-4H3,(H3,16,17,18)
InChIKeyFFKHHYIHXKSHHK-UHFFFAOYSA-N
XLogP1.92
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,4-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111044198
1-butyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051883
1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032474
1-ethyl-3-pentyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111129188
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032486
2-[(2,4-dimethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111022345
2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111045824
1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine
CID 111076433
methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063804
1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111808577
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111032462) is 1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is CCCCN/C(N)=N/Cc1cc(OC)c(OC)cc1OC.
What is the InChIKey of 1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is FFKHHYIHXKSHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-6-7-17-15(16)18-10-11-8-13(20-3)14(21-4)9-12(11)19-2/h8-9H,5-7,10H2,1-4H3,(H3,16,17,18).
What are the key properties of 1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 295.38 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111032462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).