6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide

C12H19N3O3 — CID 4568604

IUPAC6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
SMILESNCCCCCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H19N3O3/c13-7-3-1-2-4-10(16)14-8-9-15-11(17)5-6-12(15)18/h5-6H,1-4,7-9,13H2,(H,14,16)
InChIKeyMRRXHEPGYFBSTN-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.45
Rot. Bonds8

About 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide

6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide (PubChem CID 4568604) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
PubChem CID4568604
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
SMILESNCCCCCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H19N3O3/c13-7-3-1-2-4-10(16)14-8-9-15-11(17)5-6-12(15)18/h5-6H,1-4,7-9,13H2,(H,14,16)
InChIKeyMRRXHEPGYFBSTN-UHFFFAOYSA-N
XLogP-0.45
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.45
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 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?
The IUPAC name of 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide (CID 4568604) is 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide.
What is the SMILES notation for 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?
The canonical SMILES for 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide is NCCCCCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?
The InChIKey is MRRXHEPGYFBSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c13-7-3-1-2-4-10(16)14-8-9-15-11(17)5-6-12(15)18/h5-6H,1-4,7-9,13H2,(H,14,16).
What are the key properties of 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide?
6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide has a molecular weight of 253.30 g/mol, XLogP of -0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide is sourced from PubChem (CID 4568604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).