2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine

C21H27N3O2 — CID 110948438

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NC(C)c1ccccc1
InChIInChI=1S/C21H27N3O2/c1-3-22-21(24-16(2)18-8-5-4-6-9-18)23-15-17-10-11-19-20(14-17)26-13-7-12-25-19/h4-6,8-11,14,16H,3,7,12-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyDUNMOGAOBPLKLE-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.66
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine (PubChem CID 110948438) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine
PubChem CID110948438
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NC(C)c1ccccc1
InChIInChI=1S/C21H27N3O2/c1-3-22-21(24-16(2)18-8-5-4-6-9-18)23-15-17-10-11-19-20(14-17)26-13-7-12-25-19/h4-6,8-11,14,16H,3,7,12-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyDUNMOGAOBPLKLE-UHFFFAOYSA-N
XLogP3.66
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126046
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417784
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
CID 110988216
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine;hydroiodide
CID 110988215
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949286
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493869
4-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110950069
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899230
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111711214
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249481
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110950242

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine (CID 110948438) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NC(C)c1ccccc1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine?
The InChIKey is DUNMOGAOBPLKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-22-21(24-16(2)18-8-5-4-6-9-18)23-15-17-10-11-19-20(14-17)26-13-7-12-25-19/h4-6,8-11,14,16H,3,7,12-13,15H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine has a molecular weight of 353.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-(1-phenylethyl)guanidine is sourced from PubChem (CID 110948438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).