3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide

C20H18ClN3O4 — CID 25295476

IUPAC3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESO=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCc1ccccc1Cl
InChIInChI=1S/C20H18ClN3O4/c21-15-4-2-1-3-14(15)11-22-18(25)7-8-19-23-24-20(28-19)10-13-5-6-16-17(9-13)27-12-26-16/h1-6,9H,7-8,10-12H2,(H,22,25)
InChIKeyVVZIXICNXHRGSK-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.29
Rot. Bonds7

About 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide

3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide (PubChem CID 25295476) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
PubChem CID25295476
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESO=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCc1ccccc1Cl
InChIInChI=1S/C20H18ClN3O4/c21-15-4-2-1-3-14(15)11-22-18(25)7-8-19-23-24-20(28-19)10-13-5-6-16-17(9-13)27-12-26-16/h1-6,9H,7-8,10-12H2,(H,22,25)
InChIKeyVVZIXICNXHRGSK-UHFFFAOYSA-N
XLogP3.29
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 36913411
N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
CID 4106105
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanamide
CID 42511259
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 51836404
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 25280667
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16590219
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
3-[3-(1,3-benzodioxol-5-ylmethyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-benzylpropanamide
CID 135868920
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
2-(1,3-benzodioxol-5-yl)-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide
CID 136579374
N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide (CID 25295476) is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide is O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)o1)NCc1ccccc1Cl.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The InChIKey is VVZIXICNXHRGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-15-4-2-1-3-14(15)11-22-18(25)7-8-19-23-24-20(28-19)10-13-5-6-16-17(9-13)27-12-26-16/h1-6,9H,7-8,10-12H2,(H,22,25).
What are the key properties of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide has a molecular weight of 399.83 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 25295476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).