(3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

C18H26N3O3+ — CID 6978418

IUPAC(3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@@H]([NH+]2CCC(Nc3ccc(OC)cc3)CC2)C1=O
InChIInChI=1S/C18H25N3O3/c1-3-21-17(22)12-16(18(21)23)20-10-8-14(9-11-20)19-13-4-6-15(24-2)7-5-13/h4-7,14,16,19H,3,8-12H2,1-2H3/p+1/t16-/m1/s1
InChIKeyKYLFGXGEXMUKIR-MRXNPFEDSA-O
MW332.42 g/mol
LogP0.30
Rot. Bonds5

About (3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

(3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 6978418) has the molecular formula C18H26N3O3+ and a molecular weight of 332.42 g/mol. Its IUPAC name is (3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID6978418
Molecular FormulaC18H26N3O3+
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC Name(3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@@H]([NH+]2CCC(Nc3ccc(OC)cc3)CC2)C1=O
InChIInChI=1S/C18H25N3O3/c1-3-21-17(22)12-16(18(21)23)20-10-8-14(9-11-20)19-13-4-6-15(24-2)7-5-13/h4-7,14,16,19H,3,8-12H2,1-2H3/p+1/t16-/m1/s1
InChIKeyKYLFGXGEXMUKIR-MRXNPFEDSA-O
XLogP0.30
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7298601
(3S)-1-ethyl-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6956177
(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 7327543
(3R)-1-ethyl-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7327263
(3R)-1-ethyl-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358163
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358149
(3R)-1-ethyl-3-[4-(4-fluorophenyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7357558
1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6945864
1-ethyl-3-[4-(2-methoxyethoxy)anilino]pyrrolidine-2,5-dione
CID 47030349
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7326041
(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7298611

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 6978418) is (3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is CCN1C(=O)C[C@@H]([NH+]2CCC(Nc3ccc(OC)cc3)CC2)C1=O.
What is the InChIKey of (3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is KYLFGXGEXMUKIR-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H25N3O3/c1-3-21-17(22)12-16(18(21)23)20-10-8-14(9-11-20)19-13-4-6-15(24-2)7-5-13/h4-7,14,16,19H,3,8-12H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of (3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 332.42 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6978418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).