1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine

C20H35N3O3 — CID 111238703

IUPAC1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H35N3O3/c1-5-6-14-26-15-8-13-23-20(21-2)22-12-7-9-17-10-11-18(24-3)19(16-17)25-4/h10-11,16H,5-9,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyPYHGOMGQGBWXEB-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.01
Rot. Bonds13

About 1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine (PubChem CID 111238703) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine
PubChem CID111238703
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H35N3O3/c1-5-6-14-26-15-8-13-23-20(21-2)22-12-7-9-17-10-11-18(24-3)19(16-17)25-4/h10-11,16H,5-9,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyPYHGOMGQGBWXEB-UHFFFAOYSA-N
XLogP3.01
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
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-butyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111151971
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225282
1-(3-butoxypropyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111239295
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111213284
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111574924
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111213255
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
1-(3-butoxypropyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111240322
1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111836809
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111225043
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine (CID 111238703) is 1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine?
The InChIKey is PYHGOMGQGBWXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-5-6-14-26-15-8-13-23-20(21-2)22-12-7-9-17-10-11-18(24-3)19(16-17)25-4/h10-11,16H,5-9,12-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine has a molecular weight of 365.52 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111238703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).