6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine

C20H28N2O4 — CID 67842870

IUPAC6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine
SMILESCC(CN)c1ccccc1.CC1=CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C11H15NO4.C9H13N/c1-8-7-9(13)12(11(8)16)6-4-2-3-5-10(14)15;1-8(7-10)9-5-3-2-4-6-9/h7H,2-6H2,1H3,(H,14,15);2-6,8H,7,10H2,1H3
InChIKeyZGOFLYAULIHBSF-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.70
Rot. Bonds8

About 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine

6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine (PubChem CID 67842870) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine.

Molecular Properties

Compound Name6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine
PubChem CID67842870
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine
SMILESCC(CN)c1ccccc1.CC1=CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C11H15NO4.C9H13N/c1-8-7-9(13)12(11(8)16)6-4-2-3-5-10(14)15;1-8(7-10)9-5-3-2-4-6-9/h7H,2-6H2,1H3,(H,14,15);2-6,8H,7,10H2,1H3
InChIKeyZGOFLYAULIHBSF-UHFFFAOYSA-N
XLogP2.70
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.70
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-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine?
The IUPAC name of 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine (CID 67842870) is 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine.
What is the SMILES notation for 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine?
The canonical SMILES for 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine is CC(CN)c1ccccc1.CC1=CC(=O)N(CCCCCC(=O)O)C1=O.
What is the InChIKey of 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine?
The InChIKey is ZGOFLYAULIHBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4.C9H13N/c1-8-7-9(13)12(11(8)16)6-4-2-3-5-10(14)15;1-8(7-10)9-5-3-2-4-6-9/h7H,2-6H2,1H3,(H,14,15);2-6,8H,7,10H2,1H3.
What are the key properties of 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine?
6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine has a molecular weight of 360.45 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid;2-phenylpropan-1-amine is sourced from PubChem (CID 67842870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).