N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C21H21N3O4 — CID 18117971

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)NCCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-2-5-16(6-3-14)21-23-20(28-24-21)9-8-19(25)22-11-10-15-4-7-17-18(12-15)27-13-26-17/h2-7,12H,8-11,13H2,1H3,(H,22,25)
InChIKeyBSLPSXQQQDLVJZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.07
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 18117971) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID18117971
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)NCCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-2-5-16(6-3-14)21-23-20(28-24-21)9-8-19(25)22-11-10-15-4-7-17-18(12-15)27-13-26-17/h2-7,12H,8-11,13H2,1H3,(H,22,25)
InChIKeyBSLPSXQQQDLVJZ-UHFFFAOYSA-N
XLogP3.07
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117951
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18117961
N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9084711
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17440928
3-(1,3-benzodioxol-5-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 110632199
3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylphenyl)propanamide
CID 18129704
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 18132174
N-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18160853
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31544496
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 100759222

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 18117971) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(-c2noc(CCC(=O)NCCc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is BSLPSXQQQDLVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-2-5-16(6-3-14)21-23-20(28-24-21)9-8-19(25)22-11-10-15-4-7-17-18(12-15)27-13-26-17/h2-7,12H,8-11,13H2,1H3,(H,22,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 379.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 18117971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).