1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine

C19H31N3O2 — CID 110944444

IUPAC1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc2c(c1)OCCO2)NC(C)CC
InChIInChI=1S/C19H31N3O2/c1-6-14(3)22-18(20-7-2)21-13-19(4,5)15-8-9-16-17(12-15)24-11-10-23-16/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H2,20,21,22)
InChIKeyCWBCTXSCOUPDFY-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.09
Rot. Bonds6

About 1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine

1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine (PubChem CID 110944444) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine
PubChem CID110944444
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc2c(c1)OCCO2)NC(C)CC
InChIInChI=1S/C19H31N3O2/c1-6-14(3)22-18(20-7-2)21-13-19(4,5)15-8-9-16-17(12-15)24-11-10-23-16/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H2,20,21,22)
InChIKeyCWBCTXSCOUPDFY-UHFFFAOYSA-N
XLogP3.09
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.09
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

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188668
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111606002
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235070
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672813
1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine
CID 110943774
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904431
1-butan-2-yl-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110944009
1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine
CID 110030778
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126046
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide
CID 110920365
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111091110
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
CID 111091065

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine?
The IUPAC name of 1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine (CID 110944444) is 1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine.
What is the SMILES notation for 1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine?
The canonical SMILES for 1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine is CCN/C(=N\CC(C)(C)c1ccc2c(c1)OCCO2)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine?
The InChIKey is CWBCTXSCOUPDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-6-14(3)22-18(20-7-2)21-13-19(4,5)15-8-9-16-17(12-15)24-11-10-23-16/h8-9,12,14H,6-7,10-11,13H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine?
1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine has a molecular weight of 333.48 g/mol, XLogP of 3.09, 6 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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine is sourced from PubChem (CID 110944444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).