4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide

C26H33N3O4 — CID 1445029

IUPAC4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)19-6-4-18(5-7-19)25(31)28-20-10-12-29(13-11-20)17-24(30)27-21-8-9-22-23(16-21)33-15-14-32-22/h4-9,16,20H,10-15,17H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyCGYNZHSPDDZETN-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.59
Rot. Bonds5

About 4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide

4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide (PubChem CID 1445029) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide
PubChem CID1445029
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C26H33N3O4/c1-26(2,3)19-6-4-18(5-7-19)25(31)28-20-10-12-29(13-11-20)17-24(30)27-21-8-9-22-23(16-21)33-15-14-32-22/h4-9,16,20H,10-15,17H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyCGYNZHSPDDZETN-UHFFFAOYSA-N
XLogP3.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 34792575
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide
CID 3220947
1-N-cycloheptyl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109048581
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
N-(1,3-benzodioxol-5-yl)-2-[4-[(3,5-dimethylphenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 3220948
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]acetamide
CID 36920208
4-[[2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]acetyl]amino]-N-methylbenzamide
CID 34795547
4-bromo-N-[1-[2-(3,5-dimethylanilino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1443803
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-(dimethylamino)benzamide
CID 42014034
2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 172892684
N-[1-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]amino]-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 34797779
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)azetidin-1-yl]acetamide
CID 163357043

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide (CID 1445029) is 4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide is CC(C)(C)c1ccc(C(=O)NC2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide?
The InChIKey is CGYNZHSPDDZETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-26(2,3)19-6-4-18(5-7-19)25(31)28-20-10-12-29(13-11-20)17-24(30)27-21-8-9-22-23(16-21)33-15-14-32-22/h4-9,16,20H,10-15,17H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of 4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide?
4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide has a molecular weight of 451.57 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 1445029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).