2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide

C23H26N2O6 — CID 27863996

IUPAC2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCc3cc(OC)c(OC)cc3OC)cc2C1=O
InChIInChI=1S/C23H26N2O6/c1-5-6-9-25-22(27)16-8-7-14(10-17(16)23(25)28)21(26)24-13-15-11-19(30-3)20(31-4)12-18(15)29-2/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,24,26)
InChIKeyZRNTUHHYHSYQPC-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.04
Rot. Bonds9

About 2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide

2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide (PubChem CID 27863996) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide
PubChem CID27863996
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCc3cc(OC)c(OC)cc3OC)cc2C1=O
InChIInChI=1S/C23H26N2O6/c1-5-6-9-25-22(27)16-8-7-14(10-17(16)23(25)28)21(26)24-13-15-11-19(30-3)20(31-4)12-18(15)29-2/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,24,26)
InChIKeyZRNTUHHYHSYQPC-UHFFFAOYSA-N
XLogP3.04
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-N-[2-(2-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 27756862
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 3380293
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 119508444
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 25497365
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119508443
2-butyl-N-[2-(dimethylamino)-2-oxoethyl]-1,3-dioxoisoindole-5-carboxamide
CID 9480685
2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597
2-butyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 87043310
N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 119498610
2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
CID 55841100

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide?
The IUPAC name of 2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide (CID 27863996) is 2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide?
The canonical SMILES for 2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)NCc3cc(OC)c(OC)cc3OC)cc2C1=O.
What is the InChIKey of 2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide?
The InChIKey is ZRNTUHHYHSYQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-5-6-9-25-22(27)16-8-7-14(10-17(16)23(25)28)21(26)24-13-15-11-19(30-3)20(31-4)12-18(15)29-2/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,24,26).
What are the key properties of 2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide?
2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide is sourced from PubChem (CID 27863996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).