N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide

C18H23N3O4 — CID 108538484

IUPACN-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCNC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23N3O4/c1-12(2)11-16(23)20-9-8-19-15(22)7-10-21-17(24)13-5-3-4-6-14(13)18(21)25/h3-6,12H,7-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyHNEWFPPRRFSRAP-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.95
Rot. Bonds8

About N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide

N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide (PubChem CID 108538484) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide
PubChem CID108538484
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCNC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23N3O4/c1-12(2)11-16(23)20-9-8-19-15(22)7-10-21-17(24)13-5-3-4-6-14(13)18(21)25/h3-6,12H,7-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyHNEWFPPRRFSRAP-UHFFFAOYSA-N
XLogP0.95
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl-di(propan-2-yl)azanium
CID 8919123
3-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylsulfonylamino)ethyl]propanamide
CID 108572140
3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide
CID 56842591
N-[2-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide;hydrochloride
CID 126460177
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574020
2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252720
5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
CID 119234174
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]pentanamide
CID 120562654
3-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)propanamide
CID 110417982
N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-2,6-dimethoxybenzamide
CID 108538742
3-(1,3-dioxoisoindol-2-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 8636592

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide (CID 108538484) is N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide is CC(C)CC(=O)NCCNC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide?
The InChIKey is HNEWFPPRRFSRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(2)11-16(23)20-9-8-19-15(22)7-10-21-17(24)13-5-3-4-6-14(13)18(21)25/h3-6,12H,7-11H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide?
N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide has a molecular weight of 345.40 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide is sourced from PubChem (CID 108538484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).