N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide

C21H21NO6 — CID 110344538

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
SMILESO=C(CCCC(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO6/c23-16(15-5-7-17-20(11-15)26-9-8-25-17)2-1-3-21(24)22-12-14-4-6-18-19(10-14)28-13-27-18/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,24)
InChIKeyGVHPXJOOOLMKKL-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.86
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide (PubChem CID 110344538) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
PubChem CID110344538
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
SMILESO=C(CCCC(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO6/c23-16(15-5-7-17-20(11-15)26-9-8-25-17)2-1-3-21(24)22-12-14-4-6-18-19(10-14)28-13-27-18/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,24)
InChIKeyGVHPXJOOOLMKKL-UHFFFAOYSA-N
XLogP2.86
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
6-amino-N-(1,3-benzodioxol-5-ylmethyl)hexanamide
CID 42764530
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-4-oxobutanamide
CID 32862262
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyphenyl)propanamide
CID 31136988
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyacetamide
CID 31308040

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide (CID 110344538) is N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide is O=C(CCCC(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide?
The InChIKey is GVHPXJOOOLMKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c23-16(15-5-7-17-20(11-15)26-9-8-25-17)2-1-3-21(24)22-12-14-4-6-18-19(10-14)28-13-27-18/h4-7,10-11H,1-3,8-9,12-13H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide has a molecular weight of 383.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide is sourced from PubChem (CID 110344538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).