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

C20H33N3O3 — CID 111296083

IUPAC3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCCOC1CCCC1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C20H33N3O3/c1-21-20(22-12-7-13-26-17-8-5-6-9-17)23(2)15-16-10-11-18(24-3)14-19(16)25-4/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H,21,22)
InChIKeyFQBHRRSFHBKDNZ-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.06
Rot. Bonds9

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

3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111296083) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111296083
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCCOC1CCCC1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C20H33N3O3/c1-21-20(22-12-7-13-26-17-8-5-6-9-17)23(2)15-16-10-11-18(24-3)14-19(16)25-4/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H,21,22)
InChIKeyFQBHRRSFHBKDNZ-UHFFFAOYSA-N
XLogP3.06
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.06
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

3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296357
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]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
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
3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306551
N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111297082
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111296083) is 3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(\NCCCOC1CCCC1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is FQBHRRSFHBKDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-21-20(22-12-7-13-26-17-8-5-6-9-17)23(2)15-16-10-11-18(24-3)14-19(16)25-4/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H,21,22).
What are the key properties of 3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine?
3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 363.50 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111296083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).