1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine

C14H23N3O3 — CID 111814690

IUPAC1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)(C)OC)cc1OC
InChIInChI=1S/C14H23N3O3/c1-14(2,20-5)9-16-13(15)17-10-6-7-11(18-3)12(8-10)19-4/h6-8H,9H2,1-5H3,(H3,15,16,17)
InChIKeyTVXOITMXWAAHKQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.86
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine

1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine (PubChem CID 111814690) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
PubChem CID111814690
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)(C)OC)cc1OC
InChIInChI=1S/C14H23N3O3/c1-14(2,20-5)9-16-13(15)17-10-6-7-11(18-3)12(8-10)19-4/h6-8H,9H2,1-5H3,(H3,15,16,17)
InChIKeyTVXOITMXWAAHKQ-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814689
1-(3,4-dimethylphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814657
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062865
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111073571
2-(2-methoxy-2-methylpropyl)-1-phenylguanidine
CID 111465545
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111028540
1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111823941
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803947

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine (CID 111814690) is 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine is COc1ccc(N/C(N)=N/CC(C)(C)OC)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine?
The InChIKey is TVXOITMXWAAHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-14(2,20-5)9-16-13(15)17-10-6-7-11(18-3)12(8-10)19-4/h6-8H,9H2,1-5H3,(H3,15,16,17).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine?
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine has a molecular weight of 281.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine is sourced from PubChem (CID 111814690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).