N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide

C14H21NO3 — CID 145342261

IUPACN-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide
SMILESCCCCC(=O)NCC1COC2=C(CCC=C2)O1
InChIInChI=1S/C14H21NO3/c1-2-3-8-14(16)15-9-11-10-17-12-6-4-5-7-13(12)18-11/h4,6,11H,2-3,5,7-10H2,1H3,(H,15,16)
InChIKeyGRSYEHBIMMDKDA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.27
Rot. Bonds5

About N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide

N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide (PubChem CID 145342261) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide.

Molecular Properties

Compound NameN-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide
PubChem CID145342261
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC NameN-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide
SMILESCCCCC(=O)NCC1COC2=C(CCC=C2)O1
InChIInChI=1S/C14H21NO3/c1-2-3-8-14(16)15-9-11-10-17-12-6-4-5-7-13(12)18-11/h4,6,11H,2-3,5,7-10H2,1H3,(H,15,16)
InChIKeyGRSYEHBIMMDKDA-UHFFFAOYSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide?
The IUPAC name of N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide (CID 145342261) is N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide.
What is the SMILES notation for N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide?
The canonical SMILES for N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide is CCCCC(=O)NCC1COC2=C(CCC=C2)O1.
What is the InChIKey of N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide?
The InChIKey is GRSYEHBIMMDKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-8-14(16)15-9-11-10-17-12-6-4-5-7-13(12)18-11/h4,6,11H,2-3,5,7-10H2,1H3,(H,15,16).
What are the key properties of N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide?
N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide has a molecular weight of 251.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,7,8-tetrahydro-1,4-benzodioxin-2-ylmethyl)pentanamide is sourced from PubChem (CID 145342261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).