1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine

C16H24ClN3O2 — CID 110943774

IUPAC1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Cl)c2c(c1)OCCO2)NC(C)CC
InChIInChI=1S/C16H24ClN3O2/c1-4-11(3)20-16(18-5-2)19-10-12-8-13(17)15-14(9-12)21-6-7-22-15/h8-9,11H,4-7,10H2,1-3H3,(H2,18,19,20)
InChIKeyQAQVNWXKANWLET-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.96
Rot. Bonds5

About 1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine

1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine (PubChem CID 110943774) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine
PubChem CID110943774
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(Cl)c2c(c1)OCCO2)NC(C)CC
InChIInChI=1S/C16H24ClN3O2/c1-4-11(3)20-16(18-5-2)19-10-12-8-13(17)15-14(9-12)21-6-7-22-15/h8-9,11H,4-7,10H2,1-3H3,(H2,18,19,20)
InChIKeyQAQVNWXKANWLET-UHFFFAOYSA-N
XLogP2.96
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.96
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-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine
CID 110944810
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-propan-2-ylguanidine;hydroiodide
CID 111123916
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-propylguanidine
CID 111227057
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988130
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110980474
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-(2-ethoxyethyl)-3-ethylguanidine
CID 111895235
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
N-[2-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927245

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine (CID 110943774) is 1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1cc(Cl)c2c(c1)OCCO2)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine?
The InChIKey is QAQVNWXKANWLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-4-11(3)20-16(18-5-2)19-10-12-8-13(17)15-14(9-12)21-6-7-22-15/h8-9,11H,4-7,10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine?
1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine has a molecular weight of 325.84 g/mol, XLogP of 2.96, 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-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 110943774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).