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

C23H27N3O5 — CID 43814830

IUPACN'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESCC(C)(C)NC(=O)CN(Cc1ccccc1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27N3O5/c1-23(2,3)25-20(27)15-26(14-16-7-5-4-6-8-16)22(29)21(28)24-17-9-10-18-19(13-17)31-12-11-30-18/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeySVPYAQHFZPSIIE-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.34
Rot. Bonds5

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

N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (PubChem CID 43814830) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.

Molecular Properties

Compound NameN'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
PubChem CID43814830
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
SMILESCC(C)(C)NC(=O)CN(Cc1ccccc1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27N3O5/c1-23(2,3)25-20(27)15-26(14-16-7-5-4-6-8-16)22(29)21(28)24-17-9-10-18-19(13-17)31-12-11-30-18/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeySVPYAQHFZPSIIE-UHFFFAOYSA-N
XLogP2.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.34
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-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3221303
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-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]oxamide
CID 43814851
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-ethylpropanamide
CID 109022997
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-ethyl-N'-phenyloxamide
CID 108986912
3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113138727
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-phenyloxamide
CID 108528257
N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide
CID 108951740
1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108976596
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55542112

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The IUPAC name of N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide (CID 43814830) is N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide.
What is the SMILES notation for N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The canonical SMILES for N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is CC(C)(C)NC(=O)CN(Cc1ccccc1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
The InChIKey is SVPYAQHFZPSIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-23(2,3)25-20(27)15-26(14-16-7-5-4-6-8-16)22(29)21(28)24-17-9-10-18-19(13-17)31-12-11-30-18/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide?
N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide has a molecular weight of 425.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide is sourced from PubChem (CID 43814830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).