1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine

C19H25N3O4S2 — CID 111861748

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCS(=O)(=O)CC/N=C(\NCCc1cccs1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H25N3O4S2/c1-28(23,24)13-9-21-19(20-8-7-16-4-2-12-27-16)22-15-5-6-17-18(14-15)26-11-3-10-25-17/h2,4-6,12,14H,3,7-11,13H2,1H3,(H2,20,21,22)
InChIKeyHUZMBGUMBGIDHP-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.55
Rot. Bonds7

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111861748) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111861748
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCS(=O)(=O)CC/N=C(\NCCc1cccs1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H25N3O4S2/c1-28(23,24)13-9-21-19(20-8-7-16-4-2-12-27-16)22-15-5-6-17-18(14-15)26-11-3-10-25-17/h2,4-6,12,14H,3,7-11,13H2,1H3,(H2,20,21,22)
InChIKeyHUZMBGUMBGIDHP-UHFFFAOYSA-N
XLogP2.55
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111860908
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861636
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111865456
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111861794
N-[2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111861618
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111861591
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111861603
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine
CID 136924529
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111870374
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111875536
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861654
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine
CID 111871201

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine (CID 111861748) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine is CS(=O)(=O)CC/N=C(\NCCc1cccs1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is HUZMBGUMBGIDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-28(23,24)13-9-21-19(20-8-7-16-4-2-12-27-16)22-15-5-6-17-18(14-15)26-11-3-10-25-17/h2,4-6,12,14H,3,7-11,13H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 423.56 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111861748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).