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

C22H23N3O4 — CID 122178482

IUPAC(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N/N=C\c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23N3O4/c1-4-14(2)19(25-21(27)17-7-5-6-8-18(17)22(25)28)20(26)24-23-13-15-9-11-16(29-3)12-10-15/h5-14,19H,4H2,1-3H3,(H,24,26)/b23-13-/t14-,19-/m0/s1
InChIKeyXVDCOFCLFCQJSB-WLHPTWJISA-N
MW393.44 g/mol
LogP2.86
Rot. Bonds7

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

(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide (PubChem CID 122178482) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide
PubChem CID122178482
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N/N=C\c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23N3O4/c1-4-14(2)19(25-21(27)17-7-5-6-8-18(17)22(25)28)20(26)24-23-13-15-9-11-16(29-3)12-10-15/h5-14,19H,4H2,1-3H3,(H,24,26)/b23-13-/t14-,19-/m0/s1
InChIKeyXVDCOFCLFCQJSB-WLHPTWJISA-N
XLogP2.86
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.86
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

N-[(E)-(4-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 6873111
(2R)-2-hydroxy-N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 40516770
(2R)-2-(4-methoxyanilino)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 840626
N-[(4-methoxyphenyl)methylideneamino]-2-(4-methylphenoxy)propanamide
CID 19165293
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 981255
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271
2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 5112556
N',N'-diethyl-N-[(4-methoxyphenyl)methylideneamino]oxamide
CID 5115674
N-(2-ethylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 3318922
N-[1-(2-benzylidenehydrazinyl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3940668

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide (CID 122178482) is (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)N/N=C\c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide?
The InChIKey is XVDCOFCLFCQJSB-WLHPTWJISA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-14(2)19(25-21(27)17-7-5-6-8-18(17)22(25)28)20(26)24-23-13-15-9-11-16(29-3)12-10-15/h5-14,19H,4H2,1-3H3,(H,24,26)/b23-13-/t14-,19-/m0/s1.
What are the key properties of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide?
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide has a molecular weight of 393.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-methylpentanamide is sourced from PubChem (CID 122178482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).