2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C24H31N3O4 — CID 7986998

IUPAC2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)CN(CC)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H31N3O4/c1-4-17(3)19-8-6-7-9-20(19)26-24(29)16-27(5-2)15-23(28)25-18-10-11-21-22(14-18)31-13-12-30-21/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3,(H,25,28)(H,26,29)/t17-/m1/s1
InChIKeyJJESXDKFCYVCRX-QGZVFWFLSA-N
MW425.53 g/mol
LogP3.87
Rot. Bonds9

About 2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 7986998) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID7986998
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)CN(CC)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H31N3O4/c1-4-17(3)19-8-6-7-9-20(19)26-24(29)16-27(5-2)15-23(28)25-18-10-11-21-22(14-18)31-13-12-30-21/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3,(H,25,28)(H,26,29)/t17-/m1/s1
InChIKeyJJESXDKFCYVCRX-QGZVFWFLSA-N
XLogP3.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8907377
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 9030186
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 9166245
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-ethylamino]acetamide
CID 55354382
2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24566039
2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 9250691
2-[(2,3-difluorophenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24508655
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417250
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 7986998) is 2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CC[C@@H](C)c1ccccc1NC(=O)CN(CC)CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is JJESXDKFCYVCRX-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-17(3)19-8-6-7-9-20(19)26-24(29)16-27(5-2)15-23(28)25-18-10-11-21-22(14-18)31-13-12-30-21/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3,(H,25,28)(H,26,29)/t17-/m1/s1.
What are the key properties of 2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 425.53 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 7986998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).