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

C14H23N3O3 — CID 111032486

IUPAC1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCOc1cc(OC)c(OC)cc1C/N=C(\N)NC(C)C
InChIInChI=1S/C14H23N3O3/c1-9(2)17-14(15)16-8-10-6-12(19-4)13(20-5)7-11(10)18-3/h6-7,9H,8H2,1-5H3,(H3,15,16,17)
InChIKeyBNGCZOJSXNBTFS-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.53
Rot. Bonds6

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

1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111032486) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111032486
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCOc1cc(OC)c(OC)cc1C/N=C(\N)NC(C)C
InChIInChI=1S/C14H23N3O3/c1-9(2)17-14(15)16-8-10-6-12(19-4)13(20-5)7-11(10)18-3/h6-7,9H,8H2,1-5H3,(H3,15,16,17)
InChIKeyBNGCZOJSXNBTFS-UHFFFAOYSA-N
XLogP1.53
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.53
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'}

Analyze 1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032474
1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032462
2-[(2,4-dimethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044248
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111806766
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111237091
2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111044199
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111053144
2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111090244
2-[(6-methoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine
CID 62989669
2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine
CID 62363317
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111098917
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111061302

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111032486) is 1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is COc1cc(OC)c(OC)cc1C/N=C(\N)NC(C)C.
What is the InChIKey of 1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is BNGCZOJSXNBTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(2)17-14(15)16-8-10-6-12(19-4)13(20-5)7-11(10)18-3/h6-7,9H,8H2,1-5H3,(H3,15,16,17).
What are the key properties of 1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 281.36 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111032486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).