2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide

C22H23N3O3 — CID 47801589

IUPAC2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)CNC(=O)C2c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C22H23N3O3/c1-13-9-14(2)11-15(10-13)24-19(26)12-23-21(27)20-17-5-3-4-6-18(17)22(28)25(20)16-7-8-16/h3-6,9-11,16,20H,7-8,12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyCCFAOKDHDKONOE-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.72
Rot. Bonds5

About 2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide

2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 47801589) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID47801589
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)CNC(=O)C2c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C22H23N3O3/c1-13-9-14(2)11-15(10-13)24-19(26)12-23-21(27)20-17-5-3-4-6-18(17)22(28)25(20)16-7-8-16/h3-6,9-11,16,20H,7-8,12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyCCFAOKDHDKONOE-UHFFFAOYSA-N
XLogP2.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide (CID 47801589) is 2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide is Cc1cc(C)cc(NC(=O)CNC(=O)C2c3ccccc3C(=O)N2C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is CCFAOKDHDKONOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-13-9-14(2)11-15(10-13)24-19(26)12-23-21(27)20-17-5-3-4-6-18(17)22(28)25(20)16-7-8-16/h3-6,9-11,16,20H,7-8,12H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide?
2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 47801589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).