benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid

C22H24N2O5 — CID 90232337

IUPACbenzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid
SMILESCC(C)OCC(CN(Cc1ccccc1)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H24N2O5/c1-15(2)29-14-17(13-23(22(27)28)12-16-8-4-3-5-9-16)24-20(25)18-10-6-7-11-19(18)21(24)26/h3-11,15,17H,12-14H2,1-2H3,(H,27,28)
InChIKeyHISIBNHYVQKMTC-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.26
Rot. Bonds8

About benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid

benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid (PubChem CID 90232337) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid
PubChem CID90232337
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namebenzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid
SMILESCC(C)OCC(CN(Cc1ccccc1)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H24N2O5/c1-15(2)29-14-17(13-23(22(27)28)12-16-8-4-3-5-9-16)24-20(25)18-10-6-7-11-19(18)21(24)26/h3-11,15,17H,12-14H2,1-2H3,(H,27,28)
InChIKeyHISIBNHYVQKMTC-UHFFFAOYSA-N
XLogP3.26
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid?
The IUPAC name of benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid (CID 90232337) is benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid.
What is the SMILES notation for benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid?
The canonical SMILES for benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid is CC(C)OCC(CN(Cc1ccccc1)C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid?
The InChIKey is HISIBNHYVQKMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15(2)29-14-17(13-23(22(27)28)12-16-8-4-3-5-9-16)24-20(25)18-10-6-7-11-19(18)21(24)26/h3-11,15,17H,12-14H2,1-2H3,(H,27,28).
What are the key properties of benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid?
benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid has a molecular weight of 396.44 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid is sourced from PubChem (CID 90232337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).