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

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

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Related Compounds

N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide
CID 56545201
2-cyclopropyl-N-[2-[(5-methylthiophen-2-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 47844161
(1S)-2-cyclopropyl-3-oxo-N-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]-1H-isoindole-1-carboxamide
CID 95348486
2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 120948407
2-cyclopropyl-N-[2-[(4-hydroxypyrrolidin-3-yl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride
CID 120948406
N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide
CID 75452918
benzyl 2-[[(1S)-2-cyclopropyl-3-oxo-1H-isoindole-1-carbonyl]amino]acetate
CID 94828218
2-cyclohexyl-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10808642
(1R)-2-cyclopropyl-N-[2-[(6-morpholin-4-yl-3-pyridinyl)methylamino]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 95764609
N-cyclohexyl-2-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 3293225
2-cyclooctyl-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4252906
2-cyclopentyl-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 4644788

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).