N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide

C24H25N3O4 — CID 24982813

IUPACN-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(CCC)CC(=O)Nc3ccccc3C)cc2C1=O
InChIInChI=1S/C24H25N3O4/c1-4-12-26(15-21(28)25-20-9-7-6-8-16(20)3)22(29)17-10-11-18-19(14-17)24(31)27(13-5-2)23(18)30/h5-11,14H,2,4,12-13,15H2,1,3H3,(H,25,28)
InChIKeyPZHZGOZWWODSBW-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.27
Rot. Bonds8

About N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide

N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide (PubChem CID 24982813) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide
PubChem CID24982813
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC NameN-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(CCC)CC(=O)Nc3ccccc3C)cc2C1=O
InChIInChI=1S/C24H25N3O4/c1-4-12-26(15-21(28)25-20-9-7-6-8-16(20)3)22(29)17-10-11-18-19(14-17)24(31)27(13-5-2)23(18)30/h5-11,14H,2,4,12-13,15H2,1,3H3,(H,25,28)
InChIKeyPZHZGOZWWODSBW-UHFFFAOYSA-N
XLogP3.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide?
The IUPAC name of N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide (CID 24982813) is N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide.
What is the SMILES notation for N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide?
The canonical SMILES for N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)N(CCC)CC(=O)Nc3ccccc3C)cc2C1=O.
What is the InChIKey of N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide?
The InChIKey is PZHZGOZWWODSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-4-12-26(15-21(28)25-20-9-7-6-8-16(20)3)22(29)17-10-11-18-19(14-17)24(31)27(13-5-2)23(18)30/h5-11,14H,2,4,12-13,15H2,1,3H3,(H,25,28).
What are the key properties of N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide?
N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylanilino)-2-oxoethyl]-1,3-dioxo-2-prop-2-enyl-N-propylisoindole-5-carboxamide is sourced from PubChem (CID 24982813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).