(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide

C27H24N2O5 — CID 55942802

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H24N2O5/c1-2-28(16-19-12-13-23-24(15-19)34-17-33-23)27(32)22(14-18-8-4-3-5-9-18)29-25(30)20-10-6-7-11-21(20)26(29)31/h3-13,15,22H,2,14,16-17H2,1H3/t22-/m0/s1
InChIKeyPMPTZQBDNKWOQP-QFIPXVFZSA-N
MW456.50 g/mol
LogP3.67
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide (PubChem CID 55942802) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide
PubChem CID55942802
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H24N2O5/c1-2-28(16-19-12-13-23-24(15-19)34-17-33-23)27(32)22(14-18-8-4-3-5-9-18)29-25(30)20-10-6-7-11-21(20)26(29)31/h3-13,15,22H,2,14,16-17H2,1H3/t22-/m0/s1
InChIKeyPMPTZQBDNKWOQP-QFIPXVFZSA-N
XLogP3.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
CID 62854334
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4885143
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 9341742
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione
CID 18144813
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534022
2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione
CID 18151884

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide (CID 55942802) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide?
The InChIKey is PMPTZQBDNKWOQP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-2-28(16-19-12-13-23-24(15-19)34-17-33-23)27(32)22(14-18-8-4-3-5-9-18)29-25(30)20-10-6-7-11-21(20)26(29)31/h3-13,15,22H,2,14,16-17H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide has a molecular weight of 456.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 55942802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).