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

C23H25N3O4 — CID 25280667

IUPAC3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
SMILESCCc1ccc(CN(C)C(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C23H25N3O4/c1-3-16-4-6-17(7-5-16)14-26(2)23(27)11-10-21-24-25-22(30-21)13-18-8-9-19-20(12-18)29-15-28-19/h4-9,12H,3,10-11,13-15H2,1-2H3
InChIKeyUTXFTPYNGMDWSD-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.54
Rot. Bonds8

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

3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide (PubChem CID 25280667) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
PubChem CID25280667
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
SMILESCCc1ccc(CN(C)C(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C23H25N3O4/c1-3-16-4-6-17(7-5-16)14-26(2)23(27)11-10-21-24-25-22(30-21)13-18-8-9-19-20(12-18)29-15-28-19/h4-9,12H,3,10-11,13-15H2,1-2H3
InChIKeyUTXFTPYNGMDWSD-UHFFFAOYSA-N
XLogP3.54
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
N-[(4-ethylphenyl)methyl]-3-[5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]-N-methylpropanamide
CID 25376239
2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 1467857
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 25295476
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride
CID 120608250
2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 75404810
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
CID 26397296
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 51276747
N-[(4-ethylphenyl)methyl]-N-methyl-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 134011097
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 70708251

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide (CID 25280667) is 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide is CCc1ccc(CN(C)C(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide?
The InChIKey is UTXFTPYNGMDWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-16-4-6-17(7-5-16)14-26(2)23(27)11-10-21-24-25-22(30-21)13-18-8-9-19-20(12-18)29-15-28-19/h4-9,12H,3,10-11,13-15H2,1-2H3.
What are the key properties of 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide?
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide has a molecular weight of 407.47 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 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-[(4-ethylphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 25280667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).