N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide

C20H29N3O5 — CID 3221303

IUPACN'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESCCCCN(CC(=O)NC(C)(C)C)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H29N3O5/c1-5-6-9-23(13-17(24)22-20(2,3)4)19(26)18(25)21-14-7-8-15-16(12-14)28-11-10-27-15/h7-8,12H,5-6,9-11,13H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyDWHVCNJFEBRFFA-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.94
Rot. Bonds6

About N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide

N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (PubChem CID 3221303) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.

Molecular Properties

Compound NameN'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
PubChem CID3221303
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC NameN'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESCCCCN(CC(=O)NC(C)(C)C)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H29N3O5/c1-5-6-9-23(13-17(24)22-20(2,3)4)19(26)18(25)21-14-7-8-15-16(12-14)28-11-10-27-15/h7-8,12H,5-6,9-11,13H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyDWHVCNJFEBRFFA-UHFFFAOYSA-N
XLogP1.94
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-butyl-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3221300
N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 43814830
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 4140504
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylpentanamide
CID 119682062
N-tert-butyl-2-[[butylamino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide;hydroiodide
CID 111860512
2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butylacetamide
CID 113178447
2-butylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 31848144
3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43236461
2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 30790386

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The IUPAC name of N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (CID 3221303) is N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.
What is the SMILES notation for N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The canonical SMILES for N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is CCCCN(CC(=O)NC(C)(C)C)C(=O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The InChIKey is DWHVCNJFEBRFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-5-6-9-23(13-17(24)22-20(2,3)4)19(26)18(25)21-14-7-8-15-16(12-14)28-11-10-27-15/h7-8,12H,5-6,9-11,13H2,1-4H3,(H,21,25)(H,22,24).
What are the key properties of N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide has a molecular weight of 391.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is sourced from PubChem (CID 3221303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).