cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium

C19H27N2O3+ — CID 7474645

IUPACcyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH+](C)C3CCCCC3)C2=O)cc1
InChIInChI=1S/C19H26N2O3/c1-3-24-16-11-9-15(10-12-16)21-18(22)13-17(19(21)23)20(2)14-7-5-4-6-8-14/h9-12,14,17H,3-8,13H2,1-2H3/p+1/t17-/m1/s1
InChIKeyBCLPAOASVODEMF-QGZVFWFLSA-O
MW331.44 g/mol
LogP1.56
Rot. Bonds5

About cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium

cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium (PubChem CID 7474645) has the molecular formula C19H27N2O3+ and a molecular weight of 331.44 g/mol. Its IUPAC name is cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium.

Molecular Properties

Compound Namecyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
PubChem CID7474645
Molecular FormulaC19H27N2O3+
Molecular Weight331.44 g/mol
Exact Mass331.20
IUPAC Namecyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH+](C)C3CCCCC3)C2=O)cc1
InChIInChI=1S/C19H26N2O3/c1-3-24-16-11-9-15(10-12-16)21-18(22)13-17(19(21)23)20(2)14-7-5-4-6-8-14/h9-12,14,17H,3-8,13H2,1-2H3/p+1/t17-/m1/s1
InChIKeyBCLPAOASVODEMF-QGZVFWFLSA-O
XLogP1.56
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7198359
3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3139879
(3aS,7aR)-2-(4-ethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7032574
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3R)-1-(4-ethoxyphenyl)-3-[(2R)-2-methylpiperidin-1-yl]pyrrolidine-2,5-dione
CID 6544255
(3S)-1-(4-ethoxyphenyl)-3-(4-hydroxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 755238
(3S)-1-(4-ethoxyphenyl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]pyrrolidine-2,5-dione
CID 7448639
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
CID 7329798
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(3R)-2-oxoazepan-3-yl]azanium
CID 6923624
N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23830750

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
The IUPAC name of cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium (CID 7474645) is cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium.
What is the SMILES notation for cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
The canonical SMILES for cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium is CCOc1ccc(N2C(=O)C[C@@H]([NH+](C)C3CCCCC3)C2=O)cc1.
What is the InChIKey of cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
The InChIKey is BCLPAOASVODEMF-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H26N2O3/c1-3-24-16-11-9-15(10-12-16)21-18(22)13-17(19(21)23)20(2)14-7-5-4-6-8-14/h9-12,14,17H,3-8,13H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium?
cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium has a molecular weight of 331.44 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium is sourced from PubChem (CID 7474645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).