N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine

C29H39N3O3 — CID 90953114

IUPACN-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine
SMILESCCCCCCCCCCCc1noc(-c2ccc(CN(CC)c3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C29H39N3O3/c1-3-5-6-7-8-9-10-11-12-13-28-30-29(35-31-28)24-16-14-23(15-17-24)21-32(4-2)25-18-19-26-27(20-25)34-22-33-26/h14-20H,3-13,21-22H2,1-2H3
InChIKeyWTRNHLHKRYSSMP-UHFFFAOYSA-N
MW477.65 g/mol
LogP7.57
Rot. Bonds15

About N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine

N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine (PubChem CID 90953114) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine
PubChem CID90953114
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC NameN-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine
SMILESCCCCCCCCCCCc1noc(-c2ccc(CN(CC)c3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C29H39N3O3/c1-3-5-6-7-8-9-10-11-12-13-28-30-29(35-31-28)24-16-14-23(15-17-24)21-32(4-2)25-18-19-26-27(20-25)34-22-33-26/h14-20H,3-13,21-22H2,1-2H3
InChIKeyWTRNHLHKRYSSMP-UHFFFAOYSA-N
XLogP7.57
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1,3-benzodioxol-5-yl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67186503
1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium
CID 173223190
N-[(2-methoxyphenyl)methyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine
CID 91167948
1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 67187973
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 67187456
5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole
CID 101425846
[[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
CID 91060449
2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine
CID 139652750
[[3-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
CID 91182563
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
CID 87757597
4-(1,3-benzodioxol-5-yl)-3-hexyl-1,2-oxazol-5-amine
CID 114753024
5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
CID 63692453

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine (CID 90953114) is N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine is CCCCCCCCCCCc1noc(-c2ccc(CN(CC)c3ccc4c(c3)OCO4)cc2)n1.
What is the InChIKey of N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine?
The InChIKey is WTRNHLHKRYSSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-3-5-6-7-8-9-10-11-12-13-28-30-29(35-31-28)24-16-14-23(15-17-24)21-32(4-2)25-18-19-26-27(20-25)34-22-33-26/h14-20H,3-13,21-22H2,1-2H3.
What are the key properties of N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine?
N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine has a molecular weight of 477.65 g/mol, XLogP of 7.57, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 90953114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).