(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide

C19H17N3O4 — CID 122178480

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N\NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17N3O4/c1-12(22-18(24)15-5-3-4-6-16(15)19(22)25)17(23)21-20-11-13-7-9-14(26-2)10-8-13/h3-12H,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1
InChIKeyRDPPNRBZTXDMLV-OEKFUPINSA-N
MW351.36 g/mol
LogP1.83
Rot. Bonds5

About (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide (PubChem CID 122178480) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
PubChem CID122178480
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N\NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17N3O4/c1-12(22-18(24)15-5-3-4-6-16(15)19(22)25)17(23)21-20-11-13-7-9-14(26-2)10-8-13/h3-12H,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1
InChIKeyRDPPNRBZTXDMLV-OEKFUPINSA-N
XLogP1.83
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
CID 52937526
2-[(4-methoxybenzylidene)amino]-1H-isoindole-1,3(2H)-dione
CID 6861406
2-(2-{4-[3-(3,4-dimethoxyphenyl)-4,4-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]piperidin-1-yl}-2-oxoethyl)-1H-isoindole-1,3(2H)-dione
CID 25058909
N-(2-(2-Benzylidenehydrazino)-2-oxoethyl)-4-methoxybenzamide
CID 9636964
N-(Veratrylideneamino)-phthalimide
CID 6861638
N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 879404
4-(1,3-dioxo-2-isoindolyl)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 1293729
6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]hexanamide
CID 1565837
N-(4-methoxybenzyl)-3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide
CID 16020805
N-[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide
CID 44592075
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 710865
N-({N'-[(E)-(2-Methoxyphenyl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 9628035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide (CID 122178480) is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide is COc1ccc(/C=N\NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is RDPPNRBZTXDMLV-OEKFUPINSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12(22-18(24)15-5-3-4-6-16(15)19(22)25)17(23)21-20-11-13-7-9-14(26-2)10-8-13/h3-12H,1-2H3,(H,21,23)/b20-11-/t12-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 351.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 122178480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).