1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C21H38N4O3 — CID 111402167

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C21H38N4O3/c1-16(2)15-28-12-8-11-23-21(22-3)24-14-18(25(4)5)17-9-10-19(26-6)20(13-17)27-7/h9-10,13,16,18H,8,11-12,14-15H2,1-7H3,(H2,22,23,24)
InChIKeyFRIOYHYWQPCIHM-UHFFFAOYSA-N
MW394.56 g/mol
LogP2.53
Rot. Bonds12

About 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111402167) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111402167
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC(c1ccc(OC)c(OC)c1)N(C)C
InChIInChI=1S/C21H38N4O3/c1-16(2)15-28-12-8-11-23-21(22-3)24-14-18(25(4)5)17-9-10-19(26-6)20(13-17)27-7/h9-10,13,16,18H,8,11-12,14-15H2,1-7H3,(H2,22,23,24)
InChIKeyFRIOYHYWQPCIHM-UHFFFAOYSA-N
XLogP2.53
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978522
1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111151731
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402244
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225454
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111213255
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126649
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472441
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203240
1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111868191
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111590004
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111503624
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111240309

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111402167) is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCC(c1ccc(OC)c(OC)c1)N(C)C.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is FRIOYHYWQPCIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-16(2)15-28-12-8-11-23-21(22-3)24-14-18(25(4)5)17-9-10-19(26-6)20(13-17)27-7/h9-10,13,16,18H,8,11-12,14-15H2,1-7H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 394.56 g/mol, XLogP of 2.53, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111402167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).