N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide

C22H23N3O4 — CID 108540227

IUPACN-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
SMILESCc1ccccc1C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C22H23N3O4/c1-13(2)25-21(28)17-9-8-15(12-18(17)22(25)29)19(26)23-10-11-24-20(27)16-7-5-4-6-14(16)3/h4-9,12-13H,10-11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyWXXMDWMVMKYFID-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.16
Rot. Bonds6

About N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide

N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide (PubChem CID 108540227) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
PubChem CID108540227
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
SMILESCc1ccccc1C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C22H23N3O4/c1-13(2)25-21(28)17-9-8-15(12-18(17)22(25)29)19(26)23-10-11-24-20(27)16-7-5-4-6-14(16)3/h4-9,12-13H,10-11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyWXXMDWMVMKYFID-UHFFFAOYSA-N
XLogP2.16
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108538038
N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108571800
phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate
CID 108571775
N-[2-[(3-hydroxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540233
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108537808
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540184
N-[2-(butylsulfonylamino)ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108571762
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
CID 108537941
2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide
CID 46557209
2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide
CID 108571808
N-[2-[(3-bromobenzoyl)amino]ethyl]-2-methylbenzamide
CID 108539696
2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540464

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
The IUPAC name of N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide (CID 108540227) is N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide.
What is the SMILES notation for N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
The canonical SMILES for N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide is Cc1ccccc1C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O.
What is the InChIKey of N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
The InChIKey is WXXMDWMVMKYFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13(2)25-21(28)17-9-8-15(12-18(17)22(25)29)19(26)23-10-11-24-20(27)16-7-5-4-6-14(16)3/h4-9,12-13H,10-11H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide is sourced from PubChem (CID 108540227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).