benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate

C20H20N2O5 — CID 154666653

IUPACbenzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate
SMILESO=C(NCCCCON1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C20H20N2O5/c23-18-16-10-4-5-11-17(16)19(24)22(18)27-13-7-6-12-21-20(25)26-14-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,21,25)
InChIKeyCOKFRXPSRRVLAO-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.92
Rot. Bonds8

About benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate

benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate (PubChem CID 154666653) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate
PubChem CID154666653
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namebenzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate
SMILESO=C(NCCCCON1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C20H20N2O5/c23-18-16-10-4-5-11-17(16)19(24)22(18)27-13-7-6-12-21-20(25)26-14-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,21,25)
InChIKeyCOKFRXPSRRVLAO-UHFFFAOYSA-N
XLogP2.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
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benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
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benzyl N-(4-isocyanobutyl)carbamate
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CID 15286885

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate (CID 154666653) is benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate is O=C(NCCCCON1C(=O)c2ccccc2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate?
The InChIKey is COKFRXPSRRVLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-18-16-10-4-5-11-17(16)19(24)22(18)27-13-7-6-12-21-20(25)26-14-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,21,25).
What are the key properties of benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate?
benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate has a molecular weight of 368.39 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate is sourced from PubChem (CID 154666653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).