1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine

C21H25N3O3 — CID 111950181

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCCCO2)NCC1Cc2ccccc2O1
InChIInChI=1S/C21H25N3O3/c1-22-21(24-14-17-12-16-5-2-3-6-18(16)27-17)23-13-15-7-8-19-20(11-15)26-10-4-9-25-19/h2-3,5-8,11,17H,4,9-10,12-14H2,1H3,(H2,22,23,24)
InChIKeyUGUPIYYUAPRIHL-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.52
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine (PubChem CID 111950181) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
PubChem CID111950181
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCCCO2)NCC1Cc2ccccc2O1
InChIInChI=1S/C21H25N3O3/c1-22-21(24-14-17-12-16-5-2-3-6-18(16)27-17)23-13-15-7-8-19-20(11-15)26-10-4-9-25-19/h2-3,5-8,11,17H,4,9-10,12-14H2,1H3,(H2,22,23,24)
InChIKeyUGUPIYYUAPRIHL-UHFFFAOYSA-N
XLogP2.52
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.52
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-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111380073
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202607
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876866
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111948932
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111950505
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111950258
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111949440
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 51114097
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111950071
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111950225

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine (CID 111950181) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine is C/N=C(/NCc1ccc2c(c1)OCCCO2)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
The InChIKey is UGUPIYYUAPRIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-22-21(24-14-17-12-16-5-2-3-6-18(16)27-17)23-13-15-7-8-19-20(11-15)26-10-4-9-25-19/h2-3,5-8,11,17H,4,9-10,12-14H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine has a molecular weight of 367.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111950181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).