ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate

C24H27N3O6 — CID 155281092

IUPACethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CCCCOCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O6/c1-2-33-21(28)16-25-24(31)26(14-8-9-15-32-17-18-10-4-3-5-11-18)27-22(29)19-12-6-7-13-20(19)23(27)30/h3-7,10-13H,2,8-9,14-17H2,1H3,(H,25,31)
InChIKeyAIXDXEKIGSCFJB-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.77
Rot. Bonds11

About ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate

ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate (PubChem CID 155281092) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate
PubChem CID155281092
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Nameethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CCCCOCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O6/c1-2-33-21(28)16-25-24(31)26(14-8-9-15-32-17-18-10-4-3-5-11-18)27-22(29)19-12-6-7-13-20(19)23(27)30/h3-7,10-13H,2,8-9,14-17H2,1H3,(H,25,31)
InChIKeyAIXDXEKIGSCFJB-UHFFFAOYSA-N
XLogP2.77
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate (CID 155281092) is ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(CCCCOCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate?
The InChIKey is AIXDXEKIGSCFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-2-33-21(28)16-25-24(31)26(14-8-9-15-32-17-18-10-4-3-5-11-18)27-22(29)19-12-6-7-13-20(19)23(27)30/h3-7,10-13H,2,8-9,14-17H2,1H3,(H,25,31).
What are the key properties of ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate?
ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate has a molecular weight of 453.50 g/mol, XLogP of 2.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1,3-dioxoisoindol-2-yl)-(4-phenylmethoxybutyl)carbamoyl]amino]acetate is sourced from PubChem (CID 155281092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).