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

C15H25N3O3 — CID 111032474

IUPAC1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCOc1cc(OC)c(OC)cc1C/N=C(\N)NCC(C)C
InChIInChI=1S/C15H25N3O3/c1-10(2)8-17-15(16)18-9-11-6-13(20-4)14(21-5)7-12(11)19-3/h6-7,10H,8-9H2,1-5H3,(H3,16,17,18)
InChIKeyLQPVKBBILOMNHH-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.77
Rot. Bonds7

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

1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111032474) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111032474
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCOc1cc(OC)c(OC)cc1C/N=C(\N)NCC(C)C
InChIInChI=1S/C15H25N3O3/c1-10(2)8-17-15(16)18-9-11-6-13(20-4)14(21-5)7-12(11)19-3/h6-7,10H,8-9H2,1-5H3,(H3,16,17,18)
InChIKeyLQPVKBBILOMNHH-UHFFFAOYSA-N
XLogP1.77
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032486
1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032462
2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111085673
1-(2-methylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051895
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111095628
2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111048172
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111095412
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095411
1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111070700
2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111076413

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111032474) is 1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is COc1cc(OC)c(OC)cc1C/N=C(\N)NCC(C)C.
What is the InChIKey of 1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is LQPVKBBILOMNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-10(2)8-17-15(16)18-9-11-6-13(20-4)14(21-5)7-12(11)19-3/h6-7,10H,8-9H2,1-5H3,(H3,16,17,18).
What are the key properties of 1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 295.38 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111032474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).