1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine

C17H29N3O2 — CID 111160290

IUPAC1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H29N3O2/c1-6-7-12-20(3)17(18-2)19-11-10-14-8-9-15(21-4)16(13-14)22-5/h8-9,13H,6-7,10-12H2,1-5H3,(H,18,19)
InChIKeyVNGXOHHIWXCFFA-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.55
Rot. Bonds8

About 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine

1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine (PubChem CID 111160290) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
PubChem CID111160290
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H29N3O2/c1-6-7-12-20(3)17(18-2)19-11-10-14-8-9-15(21-4)16(13-14)22-5/h8-9,13H,6-7,10-12H2,1-5H3,(H,18,19)
InChIKeyVNGXOHHIWXCFFA-UHFFFAOYSA-N
XLogP2.55
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine
CID 111241269
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499010
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111159130
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111297099
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
CID 108891350
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111241822
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158988
1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine
CID 111160557
1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111159352

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine (CID 111160290) is 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine is CCCCN(C)/C(=N\C)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine?
The InChIKey is VNGXOHHIWXCFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-6-7-12-20(3)17(18-2)19-11-10-14-8-9-15(21-4)16(13-14)22-5/h8-9,13H,6-7,10-12H2,1-5H3,(H,18,19).
What are the key properties of 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine?
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine has a molecular weight of 307.44 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111160290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).