N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

C20H19N3O3 — CID 47000014

IUPACN-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine
SMILESC=CCN(Cc1nc(-c2ccccc2)no1)Cc1cccc2c1OCO2
InChIInChI=1S/C20H19N3O3/c1-2-11-23(12-16-9-6-10-17-19(16)25-14-24-17)13-18-21-20(22-26-18)15-7-4-3-5-8-15/h2-10H,1,11-14H2
InChIKeyHQVGBXZKKVDRFA-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.65
Rot. Bonds7

About N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine (PubChem CID 47000014) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine
PubChem CID47000014
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine
SMILESC=CCN(Cc1nc(-c2ccccc2)no1)Cc1cccc2c1OCO2
InChIInChI=1S/C20H19N3O3/c1-2-11-23(12-16-9-6-10-17-19(16)25-14-24-17)13-18-21-20(22-26-18)15-7-4-3-5-8-15/h2-10H,1,11-14H2
InChIKeyHQVGBXZKKVDRFA-UHFFFAOYSA-N
XLogP3.65
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 134043607
N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 55921913
3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 8895595
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-enylamino]ethanol
CID 111423257
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 6464157
3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 6462165
(2R)-2-amino-2-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylacetamide;hydrochloride
CID 154892021
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 8924238
2-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-prop-2-enylfuran-3-carboxamide
CID 6462831
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-enylamino]ethanol
CID 115631725
N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 55571468

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine (CID 47000014) is N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine is C=CCN(Cc1nc(-c2ccccc2)no1)Cc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine?
The InChIKey is HQVGBXZKKVDRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-11-23(12-16-9-6-10-17-19(16)25-14-24-17)13-18-21-20(22-26-18)15-7-4-3-5-8-15/h2-10H,1,11-14H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine?
N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine has a molecular weight of 349.39 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 47000014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).