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

C24H17Cl2N3O3 — CID 122178484

IUPAC(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESO=C(N/N=C\c1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H17Cl2N3O3/c25-19-11-10-16(12-20(19)26)14-27-28-22(30)21(13-15-6-2-1-3-7-15)29-23(31)17-8-4-5-9-18(17)24(29)32/h1-12,14,21H,13H2,(H,28,30)/b27-14-/t21-/m0/s1
InChIKeyCEBMUYRZSMKNET-LXXZAFCOSA-N
MW466.32 g/mol
LogP4.35
Rot. Bonds6

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

(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (PubChem CID 122178484) has the molecular formula C24H17Cl2N3O3 and a molecular weight of 466.32 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
PubChem CID122178484
Molecular FormulaC24H17Cl2N3O3
Molecular Weight466.32 g/mol
Exact Mass465.06
IUPAC Name(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESO=C(N/N=C\c1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H17Cl2N3O3/c25-19-11-10-16(12-20(19)26)14-27-28-22(30)21(13-15-6-2-1-3-7-15)29-23(31)17-8-4-5-9-18(17)24(29)32/h1-12,14,21H,13H2,(H,28,30)/b27-14-/t21-/m0/s1
InChIKeyCEBMUYRZSMKNET-LXXZAFCOSA-N
XLogP4.35
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (CID 122178484) is (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is O=C(N/N=C\c1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The InChIKey is CEBMUYRZSMKNET-LXXZAFCOSA-N. The full InChI is InChI=1S/C24H17Cl2N3O3/c25-19-11-10-16(12-20(19)26)14-27-28-22(30)21(13-15-6-2-1-3-7-15)29-23(31)17-8-4-5-9-18(17)24(29)32/h1-12,14,21H,13H2,(H,28,30)/b27-14-/t21-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide has a molecular weight of 466.32 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 122178484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).