1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine

C17H26ClN3O2 — CID 110944810

IUPAC1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NC(C)CC
InChIInChI=1S/C17H26ClN3O2/c1-4-12(3)21-17(19-5-2)20-11-13-9-14(18)16-15(10-13)22-7-6-8-23-16/h9-10,12H,4-8,11H2,1-3H3,(H2,19,20,21)
InChIKeyRVENBIVZQDVGHQ-UHFFFAOYSA-N
MW339.87 g/mol
LogP3.35
Rot. Bonds5

About 1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine

1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine (PubChem CID 110944810) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine
PubChem CID110944810
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NC(C)CC
InChIInChI=1S/C17H26ClN3O2/c1-4-12(3)21-17(19-5-2)20-11-13-9-14(18)16-15(10-13)22-7-6-8-23-16/h9-10,12H,4-8,11H2,1-3H3,(H2,19,20,21)
InChIKeyRVENBIVZQDVGHQ-UHFFFAOYSA-N
XLogP3.35
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine
CID 110943774
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111123916
1-butan-2-yl-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110944009
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110926830
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225540
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111386270
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111386260
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-propylguanidine
CID 111227057
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313446
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 119129837
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988130
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972344

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine (CID 110944810) is 1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine?
The InChIKey is RVENBIVZQDVGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-4-12(3)21-17(19-5-2)20-11-13-9-14(18)16-15(10-13)22-7-6-8-23-16/h9-10,12H,4-8,11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine?
1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine has a molecular weight of 339.87 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 110944810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).