ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate

C22H23N3O6 — CID 68557343

IUPACethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate
SMILESCCOC(=O)CN(CCNN1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O6/c1-2-30-19(26)14-24(22(29)31-15-16-8-4-3-5-9-16)13-12-23-25-20(27)17-10-6-7-11-18(17)21(25)28/h3-11,23H,2,12-15H2,1H3
InChIKeyDWGBVQGLJHEXEY-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.99
Rot. Bonds9

About ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate

ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate (PubChem CID 68557343) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate
PubChem CID68557343
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate
SMILESCCOC(=O)CN(CCNN1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O6/c1-2-30-19(26)14-24(22(29)31-15-16-8-4-3-5-9-16)13-12-23-25-20(27)17-10-6-7-11-18(17)21(25)28/h3-11,23H,2,12-15H2,1H3
InChIKeyDWGBVQGLJHEXEY-UHFFFAOYSA-N
XLogP1.99
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
CID 101065288
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate
CID 155281092
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
ethyl 2-[2-oxopropyl(phenylmethoxy)amino]acetate
CID 174328057
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187
benzyl N-ethyl-N-propylcarbamate
CID 126656974
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11199431
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate (CID 68557343) is ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate is CCOC(=O)CN(CCNN1C(=O)c2ccccc2C1=O)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate?
The InChIKey is DWGBVQGLJHEXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-2-30-19(26)14-24(22(29)31-15-16-8-4-3-5-9-16)13-12-23-25-20(27)17-10-6-7-11-18(17)21(25)28/h3-11,23H,2,12-15H2,1H3.
What are the key properties of ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate?
ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate has a molecular weight of 425.44 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate is sourced from PubChem (CID 68557343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).