N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide

C14H16N4O3 — CID 97312193

IUPACN-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide
SMILESCCC(=O)N/N=C(/N)[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H16N4O3/c1-3-11(19)16-17-12(15)8(2)18-13(20)9-6-4-5-7-10(9)14(18)21/h4-8H,3H2,1-2H3,(H2,15,17)(H,16,19)/t8-/m0/s1
InChIKeyZRJWKGPYUVQOKI-QMMMGPOBSA-N
MW288.31 g/mol
LogP0.47
Rot. Bonds4

About N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide

N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide (PubChem CID 97312193) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide.

Molecular Properties

Compound NameN-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide
PubChem CID97312193
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide
SMILESCCC(=O)N/N=C(/N)[C@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H16N4O3/c1-3-11(19)16-17-12(15)8(2)18-13(20)9-6-4-5-7-10(9)14(18)21/h4-8H,3H2,1-2H3,(H2,15,17)(H,16,19)/t8-/m0/s1
InChIKeyZRJWKGPYUVQOKI-QMMMGPOBSA-N
XLogP0.47
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide
CID 156721486
N-[1-(1,3-dioxoisoindol-2-yl)ethyl]propanamide
CID 70491073
2-(1,3-dioxoisoindol-2-yl)propanehydrazide
CID 23761283
(2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide
CID 833261
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597534
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560
(2S)-N-(2,6-diethylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1189020
potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide?
The IUPAC name of N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide (CID 97312193) is N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide.
What is the SMILES notation for N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide?
The canonical SMILES for N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide is CCC(=O)N/N=C(/N)[C@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide?
The InChIKey is ZRJWKGPYUVQOKI-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-11(19)16-17-12(15)8(2)18-13(20)9-6-4-5-7-10(9)14(18)21/h4-8H,3H2,1-2H3,(H2,15,17)(H,16,19)/t8-/m0/s1.
What are the key properties of N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide?
N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide has a molecular weight of 288.31 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide is sourced from PubChem (CID 97312193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).