[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C22H24N2O6 — CID 7883655

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O6/c1-13(2)16-6-4-5-14(3)21(16)24-19(25)11-28-20(26)10-23-22(27)15-7-8-17-18(9-15)30-12-29-17/h4-9,13H,10-12H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyOLBQAVOJGHHKQJ-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.76
Rot. Bonds7

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7883655) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7883655
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O6/c1-13(2)16-6-4-5-14(3)21(16)24-19(25)11-28-20(26)10-23-22(27)15-7-8-17-18(9-15)30-12-29-17/h4-9,13H,10-12H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyOLBQAVOJGHHKQJ-UHFFFAOYSA-N
XLogP2.76
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878208
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883662
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574216
[2-(3-methylbutylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883172
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7882937
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
CID 55307446
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108947213
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 35691422

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7883655) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is OLBQAVOJGHHKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13(2)16-6-4-5-14(3)21(16)24-19(25)11-28-20(26)10-23-22(27)15-7-8-17-18(9-15)30-12-29-17/h4-9,13H,10-12H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 412.44 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7883655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).