2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine

C24H39N3O4 — CID 111717940

IUPAC2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)NCCC(OCC)C(C)C
InChIInChI=1S/C24H39N3O4/c1-5-25-23(26-12-9-20(18(3)4)29-6-2)27-16-24(10-13-28-14-11-24)19-7-8-21-22(15-19)31-17-30-21/h7-8,15,18,20H,5-6,9-14,16-17H2,1-4H3,(H2,25,26,27)
InChIKeyKUXQQEPCTWLSRU-UHFFFAOYSA-N
MW433.59 g/mol
LogP3.47
Rot. Bonds10

About 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine

2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine (PubChem CID 111717940) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
PubChem CID111717940
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Name2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)NCCC(OCC)C(C)C
InChIInChI=1S/C24H39N3O4/c1-5-25-23(26-12-9-20(18(3)4)29-6-2)27-16-24(10-13-28-14-11-24)19-7-8-21-22(15-19)31-17-30-21/h7-8,15,18,20H,5-6,9-14,16-17H2,1-4H3,(H2,25,26,27)
InChIKeyKUXQQEPCTWLSRU-UHFFFAOYSA-N
XLogP3.47
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111717420
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629416
tert-butyl N-[2-[[N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885183
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229954
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941369
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627875
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718012
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017133
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608436
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158534

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine (CID 111717940) is 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine is CCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)NCCC(OCC)C(C)C.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine?
The InChIKey is KUXQQEPCTWLSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-5-25-23(26-12-9-20(18(3)4)29-6-2)27-16-24(10-13-28-14-11-24)19-7-8-21-22(15-19)31-17-30-21/h7-8,15,18,20H,5-6,9-14,16-17H2,1-4H3,(H2,25,26,27).
What are the key properties of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine?
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine has a molecular weight of 433.59 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine is sourced from PubChem (CID 111717940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).