2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide

C23H23N3O5 — CID 37004930

IUPAC2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O
InChIInChI=1S/C23H23N3O5/c1-3-11-24-21(28)17-7-4-5-8-19(17)25-20(27)15-9-10-16-18(14-15)23(30)26(22(16)29)12-6-13-31-2/h3-5,7-10,14H,1,6,11-13H2,2H3,(H,24,28)(H,25,27)
InChIKeyNWLBVNFXJVQEPA-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.49
Rot. Bonds9

About 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide

2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide (PubChem CID 37004930) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide
PubChem CID37004930
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O
InChIInChI=1S/C23H23N3O5/c1-3-11-24-21(28)17-7-4-5-8-19(17)25-20(27)15-9-10-16-18(14-15)23(30)26(22(16)29)12-6-13-31-2/h3-5,7-10,14H,1,6,11-13H2,2H3,(H,24,28)(H,25,27)
InChIKeyNWLBVNFXJVQEPA-UHFFFAOYSA-N
XLogP2.49
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-N-[3-[(2-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 4594385
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 56516149
2-[[4-(2-methoxyethoxy)benzoyl]amino]-N-prop-2-enylbenzamide
CID 17353533
N-(2-ethoxy-3-pyridinyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55678774
[2-(2-acetylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178780
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide
CID 46679809
[3-[[2-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928633
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-prop-2-enylbenzamide
CID 26706648
N-[2-(prop-2-enylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 9245587
2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5221354
2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108537943

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide?
The IUPAC name of 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide (CID 37004930) is 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide is C=CCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O.
What is the InChIKey of 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide?
The InChIKey is NWLBVNFXJVQEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-3-11-24-21(28)17-7-4-5-8-19(17)25-20(27)15-9-10-16-18(14-15)23(30)26(22(16)29)12-6-13-31-2/h3-5,7-10,14H,1,6,11-13H2,2H3,(H,24,28)(H,25,27).
What are the key properties of 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide?
2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-1,3-dioxo-N-[2-(prop-2-enylcarbamoyl)phenyl]isoindole-5-carboxamide is sourced from PubChem (CID 37004930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).