3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine

C21H27N3O3 — CID 111274227

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCCCO2)N(C)CCOc1ccccc1
InChIInChI=1S/C21H27N3O3/c1-22-21(24(2)11-14-25-18-7-4-3-5-8-18)23-16-17-9-10-19-20(15-17)27-13-6-12-26-19/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,22,23)
InChIKeyISPVTFXLBHIPQL-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.93
Rot. Bonds6

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine (PubChem CID 111274227) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
PubChem CID111274227
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCCCO2)N(C)CCOc1ccccc1
InChIInChI=1S/C21H27N3O3/c1-22-21(24(2)11-14-25-18-7-4-3-5-8-18)23-16-17-9-10-19-20(15-17)27-13-6-12-26-19/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,22,23)
InChIKeyISPVTFXLBHIPQL-UHFFFAOYSA-N
XLogP2.93
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
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

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274392
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005137
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274098
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 27516330
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
CID 111274169
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111273421
3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273511
4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111274343

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine (CID 111274227) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine is C/N=C(/NCc1ccc2c(c1)OCCCO2)N(C)CCOc1ccccc1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine?
The InChIKey is ISPVTFXLBHIPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-22-21(24(2)11-14-25-18-7-4-3-5-8-18)23-16-17-9-10-19-20(15-17)27-13-6-12-26-19/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,22,23).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine has a molecular weight of 369.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111274227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).