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

C21H37N3O3 — CID 111836809

IUPAC1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCC(C)(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H37N3O3/c1-7-8-13-27-14-9-12-23-20(22-4)24-16-21(2,3)17-10-11-18(25-5)19(15-17)26-6/h10-11,15H,7-9,12-14,16H2,1-6H3,(H2,22,23,24)
InChIKeyUZQIJYXXOPTQRR-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.35
Rot. Bonds12

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

1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine (PubChem CID 111836809) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine
PubChem CID111836809
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCC(C)(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H37N3O3/c1-7-8-13-27-14-9-12-23-20(22-4)24-16-21(2,3)17-10-11-18(25-5)19(15-17)26-6/h10-11,15H,7-9,12-14,16H2,1-6H3,(H2,22,23,24)
InChIKeyUZQIJYXXOPTQRR-UHFFFAOYSA-N
XLogP3.35
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.35
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-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine
CID 111238703
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111105582
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111805178
1-(3-butoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582716
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111625213
1-(3-butoxypropyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111240322
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111200862
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223376
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834498
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837158
1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944405
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111641998

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine (CID 111836809) is 1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCC(C)(C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine?
The InChIKey is UZQIJYXXOPTQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-7-8-13-27-14-9-12-23-20(22-4)24-16-21(2,3)17-10-11-18(25-5)19(15-17)26-6/h10-11,15H,7-9,12-14,16H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine has a molecular weight of 379.55 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 111836809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).