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

C19H23N3O2S — CID 136924529

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine
SMILESC=CCN/C(=N\CCc1cccs1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H23N3O2S/c1-2-9-20-19(21-10-8-16-5-3-13-25-16)22-15-6-7-17-18(14-15)24-12-4-11-23-17/h2-3,5-7,13-14H,1,4,8-12H2,(H2,20,21,22)
InChIKeyRZAPLPLEEJSFSS-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.70
Rot. Bonds6

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine (PubChem CID 136924529) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine
PubChem CID136924529
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine
SMILESC=CCN/C(=N\CCc1cccs1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H23N3O2S/c1-2-9-20-19(21-10-8-16-5-3-13-25-16)22-15-6-7-17-18(14-15)24-12-4-11-23-17/h2-3,5-7,13-14H,1,4,8-12H2,(H2,20,21,22)
InChIKeyRZAPLPLEEJSFSS-UHFFFAOYSA-N
XLogP3.70
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.70
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861748
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-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111861794
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)-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)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine
CID 111495132
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine
CID 136922283
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine
CID 136922310
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-thiophen-2-ylpentanamide
CID 110615511

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine (CID 136924529) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine is C=CCN/C(=N\CCc1cccs1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is RZAPLPLEEJSFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-2-9-20-19(21-10-8-16-5-3-13-25-16)22-15-6-7-17-18(14-15)24-12-4-11-23-17/h2-3,5-7,13-14H,1,4,8-12H2,(H2,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 357.48 g/mol, XLogP of 3.70, 6 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-yl)-3-prop-2-enyl-2-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 136924529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).