2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine

C24H33N3O4 — CID 109493869

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H33N3O4/c1-4-25-24(26-15-18-6-11-22-23(14-18)30-13-5-12-29-22)27-16-21(28)19-7-9-20(10-8-19)31-17(2)3/h6-11,14,17,21,28H,4-5,12-13,15-16H2,1-3H3,(H2,25,26,27)
InChIKeyZDEASZZYODYNBU-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.42
Rot. Bonds8

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109493869) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID109493869
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H33N3O4/c1-4-25-24(26-15-18-6-11-22-23(14-18)30-13-5-12-29-22)27-16-21(28)19-7-9-20(10-8-19)31-17(2)3/h6-11,14,17,21,28H,4-5,12-13,15-16H2,1-3H3,(H2,25,26,27)
InChIKeyZDEASZZYODYNBU-UHFFFAOYSA-N
XLogP3.42
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111997701
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109494134
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109493611
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493385
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126046
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493532
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111711214
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111997709
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 109494061
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 109493665
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 109493664
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948438

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (CID 109493869) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCC(O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is ZDEASZZYODYNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-4-25-24(26-15-18-6-11-22-23(14-18)30-13-5-12-29-22)27-16-21(28)19-7-9-20(10-8-19)31-17(2)3/h6-11,14,17,21,28H,4-5,12-13,15-16H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 427.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109493869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).