benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate

C21H21N3O5 — CID 108571870

IUPACbenzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
SMILESCC(C(=O)NCCNC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21N3O5/c1-14(24-19(26)16-9-5-6-10-17(16)20(24)27)18(25)22-11-12-23-21(28)29-13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,28)
InChIKeyNHMQHKFKAHDIHA-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.71
Rot. Bonds7

About benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate

benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate (PubChem CID 108571870) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
PubChem CID108571870
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Namebenzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
SMILESCC(C(=O)NCCNC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21N3O5/c1-14(24-19(26)16-9-5-6-10-17(16)20(24)27)18(25)22-11-12-23-21(28)29-13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,28)
InChIKeyNHMQHKFKAHDIHA-UHFFFAOYSA-N
XLogP1.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 175431597
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 108540329
2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid
CID 110495187
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]carbamate
CID 108564521
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
CID 108537941
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 108571848
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11199431
benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate
CID 154666653
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 108538910
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate (CID 108571870) is benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate is CC(C(=O)NCCNC(=O)OCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate?
The InChIKey is NHMQHKFKAHDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14(24-19(26)16-9-5-6-10-17(16)20(24)27)18(25)22-11-12-23-21(28)29-13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,28).
What are the key properties of benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate?
benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate has a molecular weight of 395.42 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate is sourced from PubChem (CID 108571870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).