[(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium

C20H29N2O4+ — CID 7323110

IUPAC[(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium
SMILESCCCCOC(=O)Cc1ccc(N2C(=O)C[C@H]([NH+](CC)CC)C2=O)cc1
InChIInChI=1S/C20H28N2O4/c1-4-7-12-26-19(24)13-15-8-10-16(11-9-15)22-18(23)14-17(20(22)25)21(5-2)6-3/h8-11,17H,4-7,12-14H2,1-3H3/p+1/t17-/m0/s1
InChIKeyRDPHRQFAYOXMLY-KRWDZBQOSA-O
MW361.46 g/mol
LogP1.13
Rot. Bonds9

About [(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium

[(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium (PubChem CID 7323110) has the molecular formula C20H29N2O4+ and a molecular weight of 361.46 g/mol. Its IUPAC name is [(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium.

Molecular Properties

Compound Name[(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium
PubChem CID7323110
Molecular FormulaC20H29N2O4+
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name[(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium
SMILESCCCCOC(=O)Cc1ccc(N2C(=O)C[C@H]([NH+](CC)CC)C2=O)cc1
InChIInChI=1S/C20H28N2O4/c1-4-7-12-26-19(24)13-15-8-10-16(11-9-15)22-18(23)14-17(20(22)25)21(5-2)6-3/h8-11,17H,4-7,12-14H2,1-3H3/p+1/t17-/m0/s1
InChIKeyRDPHRQFAYOXMLY-KRWDZBQOSA-O
XLogP1.13
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
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 [(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium?
The IUPAC name of [(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium (CID 7323110) is [(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium.
What is the SMILES notation for [(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium?
The canonical SMILES for [(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium is CCCCOC(=O)Cc1ccc(N2C(=O)C[C@H]([NH+](CC)CC)C2=O)cc1.
What is the InChIKey of [(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium?
The InChIKey is RDPHRQFAYOXMLY-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H28N2O4/c1-4-7-12-26-19(24)13-15-8-10-16(11-9-15)22-18(23)14-17(20(22)25)21(5-2)6-3/h8-11,17H,4-7,12-14H2,1-3H3/p+1/t17-/m0/s1.
What are the key properties of [(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium?
[(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium has a molecular weight of 361.46 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-(2-butoxy-2-oxoethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]-diethylazanium is sourced from PubChem (CID 7323110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).