N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide

C12H17N3O4 — CID 59112845

IUPACN-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESCC(=O)NCCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17N3O4/c1-9(16)13-6-2-7-14-10(17)5-8-15-11(18)3-4-12(15)19/h3-4H,2,5-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyMMCBRWIJQNBMOA-UHFFFAOYSA-N
MW267.28 g/mol
LogP-1.06
Rot. Bonds7

About N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide

N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 59112845) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID59112845
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESCC(=O)NCCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17N3O4/c1-9(16)13-6-2-7-14-10(17)5-8-15-11(18)3-4-12(15)19/h3-4H,2,5-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyMMCBRWIJQNBMOA-UHFFFAOYSA-N
XLogP-1.06
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-1.06
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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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 59112845) is N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide is CC(=O)NCCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is MMCBRWIJQNBMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-9(16)13-6-2-7-14-10(17)5-8-15-11(18)3-4-12(15)19/h3-4H,2,5-8H2,1H3,(H,13,16)(H,14,17).
What are the key properties of N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 267.28 g/mol, XLogP of -1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidopropyl)-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 59112845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).