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

C21H29N3O3S — CID 111860908

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCOCCC/N=C(\NCCc1cccs1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H29N3O3S/c1-2-25-12-4-10-22-21(23-11-9-18-6-3-15-28-18)24-17-7-8-19-20(16-17)27-14-5-13-26-19/h3,6-8,15-16H,2,4-5,9-14H2,1H3,(H2,22,23,24)
InChIKeyOVWIZQCTJHNBBP-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.94
Rot. Bonds9

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111860908) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111860908
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCOCCC/N=C(\NCCc1cccs1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H29N3O3S/c1-2-25-12-4-10-22-21(23-11-9-18-6-3-15-28-18)24-17-7-8-19-20(16-17)27-14-5-13-26-19/h3,6-8,15-16H,2,4-5,9-14H2,1H3,(H2,22,23,24)
InChIKeyOVWIZQCTJHNBBP-UHFFFAOYSA-N
XLogP3.94
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[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-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111860921
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-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861748
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111862765
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-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111871863
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-bis[3-(2-methoxyethoxy)propyl]guanidine
CID 111871955
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)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111872524
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethoxyethyl)-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111862726
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methoxyethoxy)propyl]-3-pentylguanidine
CID 111860324

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine (CID 111860908) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine is CCOCCC/N=C(\NCCc1cccs1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is OVWIZQCTJHNBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-2-25-12-4-10-22-21(23-11-9-18-6-3-15-28-18)24-17-7-8-19-20(16-17)27-14-5-13-26-19/h3,6-8,15-16H,2,4-5,9-14H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 403.55 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111860908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).