3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine

C19H33N3O3 — CID 111296357

IUPAC3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCCCOCCCN/C(=N\C)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C19H33N3O3/c1-6-7-12-25-13-8-11-21-19(20-2)22(3)15-16-9-10-17(23-4)14-18(16)24-5/h9-10,14H,6-8,11-13,15H2,1-5H3,(H,20,21)
InChIKeyPCTCQXHOINXZPO-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.92
Rot. Bonds11

About 3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine

3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111296357) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111296357
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCCCOCCCN/C(=N\C)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C19H33N3O3/c1-6-7-12-25-13-8-11-21-19(20-2)22(3)15-16-9-10-17(23-4)14-18(16)24-5/h9-10,14H,6-8,11-13,15H2,1-5H3,(H,20,21)
InChIKeyPCTCQXHOINXZPO-UHFFFAOYSA-N
XLogP2.92
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
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

1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111296214
1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296474
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296083
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine;hydroiodide
CID 111296428
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111296586
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111297099
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111296769
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111296341
3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297210

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111296357) is 3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine is CCCCOCCCN/C(=N\C)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is PCTCQXHOINXZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-6-7-12-25-13-8-11-21-19(20-2)22(3)15-16-9-10-17(23-4)14-18(16)24-5/h9-10,14H,6-8,11-13,15H2,1-5H3,(H,20,21).
What are the key properties of 3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 351.49 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111296357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).