[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium

C21H25N2O4+ — CID 3436791

IUPAC[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium
SMILESCCCOc1ccc(N2C(=O)CC([NH2+]CC(O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H24N2O4/c1-2-12-27-17-10-8-16(9-11-17)23-20(25)13-18(21(23)26)22-14-19(24)15-6-4-3-5-7-15/h3-11,18-19,22,24H,2,12-14H2,1H3/p+1
InChIKeyCEVDMHRNDCXSHC-UHFFFAOYSA-O
MW369.44 g/mol
LogP1.40
Rot. Bonds8

About [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium

[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium (PubChem CID 3436791) has the molecular formula C21H25N2O4+ and a molecular weight of 369.44 g/mol. Its IUPAC name is [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium.

Molecular Properties

Compound Name[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium
PubChem CID3436791
Molecular FormulaC21H25N2O4+
Molecular Weight369.44 g/mol
Exact Mass369.18
IUPAC Name[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium
SMILESCCCOc1ccc(N2C(=O)CC([NH2+]CC(O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H24N2O4/c1-2-12-27-17-10-8-16(9-11-17)23-20(25)13-18(21(23)26)22-14-19(24)15-6-4-3-5-7-15/h3-11,18-19,22,24H,2,12-14H2,1H3/p+1
InChIKeyCEVDMHRNDCXSHC-UHFFFAOYSA-O
XLogP1.40
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl)-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]azanium
CID 7034592
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[(2R)-1-phenylpropan-2-yl]azanium
CID 2273374
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-[(2S)-1-phenylpropan-2-yl]azanium
CID 2273370
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 2273222
[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium
CID 6935449
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4090695
(3R)-1-(4-ethoxyphenyl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 774582
1-(4-ethoxyphenyl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865903
3-[(2-hydroxy-2-phenylethyl)amino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 4558033

Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium?
The IUPAC name of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium (CID 3436791) is [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium.
What is the SMILES notation for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium?
The canonical SMILES for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium is CCCOc1ccc(N2C(=O)CC([NH2+]CC(O)c3ccccc3)C2=O)cc1.
What is the InChIKey of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium?
The InChIKey is CEVDMHRNDCXSHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O4/c1-2-12-27-17-10-8-16(9-11-17)23-20(25)13-18(21(23)26)22-14-19(24)15-6-4-3-5-7-15/h3-11,18-19,22,24H,2,12-14H2,1H3/p+1.
What are the key properties of [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium?
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium has a molecular weight of 369.44 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-hydroxy-2-phenylethyl)azanium is sourced from PubChem (CID 3436791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).