3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide

C17H22N2O3 — CID 170299020

IUPAC3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide
SMILESCc1ccc2c(c1)C(=O)N(CCNC(=O)CC(C)(C)C)C2=O
InChIInChI=1S/C17H22N2O3/c1-11-5-6-12-13(9-11)16(22)19(15(12)21)8-7-18-14(20)10-17(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,18,20)
InChIKeyMRXQRACAIOXXHI-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.14
Rot. Bonds4

About 3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide

3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide (PubChem CID 170299020) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide
PubChem CID170299020
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide
SMILESCc1ccc2c(c1)C(=O)N(CCNC(=O)CC(C)(C)C)C2=O
InChIInChI=1S/C17H22N2O3/c1-11-5-6-12-13(9-11)16(22)19(15(12)21)8-7-18-14(20)10-17(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,18,20)
InChIKeyMRXQRACAIOXXHI-UHFFFAOYSA-N
XLogP2.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
N-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 113083485
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
N-(2-hydroxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 78855951
3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide
CID 108574092
5-methyl-2-[2-(propylamino)ethyl]isoindole-1,3-dione
CID 62664853
2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119446180
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide
CID 46475036
N-(3-ethoxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 27680688
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
N-hydroxy-2-(5-methyl-1,3-dioxoisoindol-2-yl)-2-tritioacetamide
CID 58412749
5-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]pentanoic acid
CID 119234321

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide (CID 170299020) is 3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide is Cc1ccc2c(c1)C(=O)N(CCNC(=O)CC(C)(C)C)C2=O.
What is the InChIKey of 3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide?
The InChIKey is MRXQRACAIOXXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-5-6-12-13(9-11)16(22)19(15(12)21)8-7-18-14(20)10-17(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,18,20).
What are the key properties of 3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide?
3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide has a molecular weight of 302.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide is sourced from PubChem (CID 170299020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).