N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide

C14H18N2O4 — CID 3220602

IUPACN-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESCCCCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18N2O4/c1-2-3-6-15-13(17)14(18)16-10-4-5-11-12(9-10)20-8-7-19-11/h4-5,9H,2-3,6-8H2,1H3,(H,15,17)(H,16,18)
InChIKeyHHULYBLWBNRLAL-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.31
Rot. Bonds4

About N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide

N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (PubChem CID 3220602) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.

Molecular Properties

Compound NameN-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
PubChem CID3220602
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESCCCCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18N2O4/c1-2-3-6-15-13(17)14(18)16-10-4-5-11-12(9-10)20-8-7-19-11/h4-5,9H,2-3,6-8H2,1H3,(H,15,17)(H,16,18)
InChIKeyHHULYBLWBNRLAL-UHFFFAOYSA-N
XLogP1.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide
CID 108506623
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43236461
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide
CID 95984709
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149881
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxypentyl)oxamide
CID 3156756
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The IUPAC name of N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (CID 3220602) is N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.
What is the SMILES notation for N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The canonical SMILES for N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is CCCCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The InChIKey is HHULYBLWBNRLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-3-6-15-13(17)14(18)16-10-4-5-11-12(9-10)20-8-7-19-11/h4-5,9H,2-3,6-8H2,1H3,(H,15,17)(H,16,18).
What are the key properties of N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide has a molecular weight of 278.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is sourced from PubChem (CID 3220602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).