[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate

C24H29NO6 — CID 9197632

IUPAC[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C24H29NO6/c1-4-28-19-9-6-5-8-18(19)24(27)31-15-22(26)25-23(16(2)3)17-10-11-20-21(14-17)30-13-7-12-29-20/h5-6,8-11,14,16,23H,4,7,12-13,15H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyDXTPAWLEKVQSMH-QHCPKHFHSA-N
MW427.50 g/mol
LogP3.92
Rot. Bonds8

About [2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate

[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate (PubChem CID 9197632) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
PubChem CID9197632
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C24H29NO6/c1-4-28-19-9-6-5-8-18(19)24(27)31-15-22(26)25-23(16(2)3)17-10-11-20-21(14-17)30-13-7-12-29-20/h5-6,8-11,14,16,23H,4,7,12-13,15H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyDXTPAWLEKVQSMH-QHCPKHFHSA-N
XLogP3.92
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197539
2-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzamide
CID 42896332
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200289
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013844
[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490841
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-methoxyphenoxy)acetamide
CID 7669767
[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 16567332
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644683
2-(2-chlorophenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9011762
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 9198974
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198548
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228841

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate?
The IUPAC name of [2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate (CID 9197632) is [2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)OCC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C.
What is the InChIKey of [2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate?
The InChIKey is DXTPAWLEKVQSMH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29NO6/c1-4-28-19-9-6-5-8-18(19)24(27)31-15-22(26)25-23(16(2)3)17-10-11-20-21(14-17)30-13-7-12-29-20/h5-6,8-11,14,16,23H,4,7,12-13,15H2,1-3H3,(H,25,26)/t23-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate?
[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate has a molecular weight of 427.50 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate is sourced from PubChem (CID 9197632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).