2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine

C18H32N4O2 — CID 111802352

IUPAC2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
SMILESCCCCN(C)CC/N=C(\N)Nc1cc(OCC)ccc1OCC
InChIInChI=1S/C18H32N4O2/c1-5-8-12-22(4)13-11-20-18(19)21-16-14-15(23-6-2)9-10-17(16)24-7-3/h9-10,14H,5-8,11-13H2,1-4H3,(H3,19,20,21)
InChIKeyKTALNUKTNDXFKD-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.94
Rot. Bonds11

About 2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine

2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine (PubChem CID 111802352) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
PubChem CID111802352
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
SMILESCCCCN(C)CC/N=C(\N)Nc1cc(OCC)ccc1OCC
InChIInChI=1S/C18H32N4O2/c1-5-8-12-22(4)13-11-20-18(19)21-16-14-15(23-6-2)9-10-17(16)24-7-3/h9-10,14H,5-8,11-13H2,1-4H3,(H3,19,20,21)
InChIKeyKTALNUKTNDXFKD-UHFFFAOYSA-N
XLogP2.94
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111066603
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111096534
1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816118
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-2-methylpropyl]guanidine
CID 111028756
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
1-amino-2-butyl-3-(2,5-diethoxyphenyl)guanidine
CID 116511806
1-(2,5-dimethoxyphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085764
1-amino-3-(2,5-diethoxyphenyl)-2-propylguanidine
CID 116511808
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064494
1-(2,5-diethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine
CID 111084041
1-(2,5-diethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine
CID 111040745

Frequently Asked Questions

What is the IUPAC name of 2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine?
The IUPAC name of 2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine (CID 111802352) is 2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine is CCCCN(C)CC/N=C(\N)Nc1cc(OCC)ccc1OCC.
What is the InChIKey of 2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine?
The InChIKey is KTALNUKTNDXFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-5-8-12-22(4)13-11-20-18(19)21-16-14-15(23-6-2)9-10-17(16)24-7-3/h9-10,14H,5-8,11-13H2,1-4H3,(H3,19,20,21).
What are the key properties of 2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine?
2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine has a molecular weight of 336.48 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine is sourced from PubChem (CID 111802352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).