2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine

C23H33N3O3 — CID 111757164

IUPAC2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)NC(C)CCc1ccccc1
InChIInChI=1S/C23H33N3O3/c1-5-24-23(26-17(2)11-12-18-9-7-6-8-10-18)25-16-22(27)19-13-20(28-3)15-21(14-19)29-4/h6-10,13-15,17,22,27H,5,11-12,16H2,1-4H3,(H2,24,25,26)
InChIKeyCKJQIRUQBYWYRO-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.31
Rot. Bonds10

About 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111757164) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111757164
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)NC(C)CCc1ccccc1
InChIInChI=1S/C23H33N3O3/c1-5-24-23(26-17(2)11-12-18-9-7-6-8-10-18)25-16-22(27)19-13-20(28-3)15-21(14-19)29-4/h6-10,13-15,17,22,27H,5,11-12,16H2,1-4H3,(H2,24,25,26)
InChIKeyCKJQIRUQBYWYRO-UHFFFAOYSA-N
XLogP3.31
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
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

2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545792
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111757289
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111762679
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204538
1-(1-benzylpiperidin-4-yl)-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111548873
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757204
3-[2-[[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987587
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111757137
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111545433
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111980891
N-[3-[2-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111171725
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine
CID 111986633

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine (CID 111757164) is 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine is CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)NC(C)CCc1ccccc1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is CKJQIRUQBYWYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-5-24-23(26-17(2)11-12-18-9-7-6-8-10-18)25-16-22(27)19-13-20(28-3)15-21(14-19)29-4/h6-10,13-15,17,22,27H,5,11-12,16H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine?
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 399.54 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111757164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).