2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

C18H32N4O2 — CID 111096328

IUPAC2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCCC(C)N(C)CC/N=C(\N)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H32N4O2/c1-6-14(2)22(3)12-11-21-18(19)20-10-9-15-7-8-16(23-4)17(13-15)24-5/h7-8,13-14H,6,9-12H2,1-5H3,(H3,19,20,21)
InChIKeyPXGDDEZVQBVQMZ-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.88
Rot. Bonds10

About 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine

2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 111096328) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID111096328
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCCC(C)N(C)CC/N=C(\N)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H32N4O2/c1-6-14(2)22(3)12-11-21-18(19)20-10-9-15-7-8-16(23-4)17(13-15)24-5/h7-8,13-14H,6,9-12H2,1-5H3,(H3,19,20,21)
InChIKeyPXGDDEZVQBVQMZ-UHFFFAOYSA-N
XLogP1.88
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.88
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-[butan-2-yl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111096359
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111099163
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxy-4-methylpentyl)guanidine;hydroiodide
CID 111823074
3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068201
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine
CID 111056423
2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111800539
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029925
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111078594

Frequently Asked Questions

What is the IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 111096328) is 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is CCC(C)N(C)CC/N=C(\N)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is PXGDDEZVQBVQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-6-14(2)22(3)12-11-21-18(19)20-10-9-15-7-8-16(23-4)17(13-15)24-5/h7-8,13-14H,6,9-12H2,1-5H3,(H3,19,20,21).
What are the key properties of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 336.48 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111096328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).