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

C19H34N4O2 — CID 111059979

IUPAC2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCCN(CC)CCCC/N=C(\N)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H34N4O2/c1-5-23(6-2)14-8-7-12-21-19(20)22-13-11-16-9-10-17(24-3)18(15-16)25-4/h9-10,15H,5-8,11-14H2,1-4H3,(H3,20,21,22)
InChIKeyYQKBNLDGLYUUQJ-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.27
Rot. Bonds12

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

2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 111059979) has the molecular formula C19H34N4O2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID111059979
Molecular FormulaC19H34N4O2
Molecular Weight350.51 g/mol
Exact Mass350.27
IUPAC Name2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCCN(CC)CCCC/N=C(\N)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H34N4O2/c1-5-23(6-2)14-8-7-12-21-19(20)22-13-11-16-9-10-17(24-3)18(15-16)25-4/h9-10,15H,5-8,11-14H2,1-4H3,(H3,20,21,22)
InChIKeyYQKBNLDGLYUUQJ-UHFFFAOYSA-N
XLogP2.27
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.27
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

2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111078594
2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589993
2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111800539
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111096328
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029925
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
2-[3-(diethylamino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111025347
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 111059979) is 2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is CCN(CC)CCCC/N=C(\N)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is YQKBNLDGLYUUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2/c1-5-23(6-2)14-8-7-12-21-19(20)22-13-11-16-9-10-17(24-3)18(15-16)25-4/h9-10,15H,5-8,11-14H2,1-4H3,(H3,20,21,22).
What are the key properties of 2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 350.51 g/mol, XLogP of 2.27, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111059979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).