N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide

C18H23N3O4 — CID 51100406

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCc1noc(CCCC(=O)NC(C)(C)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H23N3O4/c1-12-19-17(25-21-12)6-4-5-16(22)20-18(2,3)13-7-8-14-15(11-13)24-10-9-23-14/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,22)
InChIKeyGYRGZHGGYUHSKY-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.52
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 51100406) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID51100406
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCc1noc(CCCC(=O)NC(C)(C)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H23N3O4/c1-12-19-17(25-21-12)6-4-5-16(22)20-18(2,3)13-7-8-14-15(11-13)24-10-9-23-14/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,22)
InChIKeyGYRGZHGGYUHSKY-UHFFFAOYSA-N
XLogP2.52
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-bromophenyl)-2-methylpropyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 55716404
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 119608463
N-[1-(4-tert-butylphenyl)-2-methylpropyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 55712807
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
CID 118402901
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 39705764
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid
CID 158138681
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55713294
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-pyridin-2-ylbutanamide
CID 47208997
N-(2-fluoro-4-methylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 47180517
N-(4-bromo-3-methylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 47180626
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
CID 59530691
N-[2-(4-chlorophenyl)oxolan-3-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 84598691

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide (CID 51100406) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide is Cc1noc(CCCC(=O)NC(C)(C)c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is GYRGZHGGYUHSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-19-17(25-21-12)6-4-5-16(22)20-18(2,3)13-7-8-14-15(11-13)24-10-9-23-14/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,22).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 345.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 51100406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).