N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide

C16H19N3O4 — CID 108571800

IUPACN-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C16H19N3O4/c1-9(2)19-15(22)12-5-4-11(8-13(12)16(19)23)14(21)18-7-6-17-10(3)20/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyHESNMOIKIRNKRF-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.56
Rot. Bonds5

About N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide

N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide (PubChem CID 108571800) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
PubChem CID108571800
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC NameN-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O
InChIInChI=1S/C16H19N3O4/c1-9(2)19-15(22)12-5-4-11(8-13(12)16(19)23)14(21)18-7-6-17-10(3)20/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyHESNMOIKIRNKRF-UHFFFAOYSA-N
XLogP0.56
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.56
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

N-[2-[(3-hydroxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540233
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108537808
N-[2-[(2-methylbenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540227
phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate
CID 108571775
N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108538038
N-[2-(butylsulfonylamino)ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108571762
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108540184
1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 82041242
1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide;propane
CID 145140796
2-methyl-N-[5-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]pentyl]-1,3-dioxoisoindole-5-carboxamide
CID 169211222
N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108540249
1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide
CID 108932686

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide (CID 108571800) is N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide is CC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O.
What is the InChIKey of N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
The InChIKey is HESNMOIKIRNKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-9(2)19-15(22)12-5-4-11(8-13(12)16(19)23)14(21)18-7-6-17-10(3)20/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide?
N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide is sourced from PubChem (CID 108571800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).