N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide

C16H20N2O4 — CID 154964280

IUPACN-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide
SMILESC#CC(=O)N(C(C)=O)C(C)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H20N2O4/c1-4-14(20)18(13(3)19)12(2)8-6-5-7-11-17-15(21)9-10-16(17)22/h1,9-10,12H,5-8,11H2,2-3H3
InChIKeyGEIZMLXLGJSQDI-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.87
Rot. Bonds7

About N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide

N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide (PubChem CID 154964280) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide
PubChem CID154964280
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC NameN-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide
SMILESC#CC(=O)N(C(C)=O)C(C)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H20N2O4/c1-4-14(20)18(13(3)19)12(2)8-6-5-7-11-17-15(21)9-10-16(17)22/h1,9-10,12H,5-8,11H2,2-3H3
InChIKeyGEIZMLXLGJSQDI-UHFFFAOYSA-N
XLogP0.87
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide?
The IUPAC name of N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide (CID 154964280) is N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide.
What is the SMILES notation for N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide?
The canonical SMILES for N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide is C#CC(=O)N(C(C)=O)C(C)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide?
The InChIKey is GEIZMLXLGJSQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-14(20)18(13(3)19)12(2)8-6-5-7-11-17-15(21)9-10-16(17)22/h1,9-10,12H,5-8,11H2,2-3H3.
What are the key properties of N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide?
N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide has a molecular weight of 304.35 g/mol, XLogP of 0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[7-(2,5-dioxopyrrol-1-yl)heptan-2-yl]prop-2-ynamide is sourced from PubChem (CID 154964280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).