(3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione

C19H27N3O3 — CID 7456194

IUPAC(3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccccc1N1C(=O)C[C@H](N2CCN(C)CC2)C1=O
InChIInChI=1S/C19H27N3O3/c1-3-4-13-25-17-8-6-5-7-15(17)22-18(23)14-16(19(22)24)21-11-9-20(2)10-12-21/h5-8,16H,3-4,9-14H2,1-2H3/t16-/m0/s1
InChIKeyLMXRUHUVZPNJLI-INIZCTEOSA-N
MW345.44 g/mol
LogP1.74
Rot. Bonds6

About (3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione

(3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione (PubChem CID 7456194) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
PubChem CID7456194
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccccc1N1C(=O)C[C@H](N2CCN(C)CC2)C1=O
InChIInChI=1S/C19H27N3O3/c1-3-4-13-25-17-8-6-5-7-15(17)22-18(23)14-16(19(22)24)21-11-9-20(2)10-12-21/h5-8,16H,3-4,9-14H2,1-2H3/t16-/m0/s1
InChIKeyLMXRUHUVZPNJLI-INIZCTEOSA-N
XLogP1.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione (CID 7456194) is (3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione is CCCCOc1ccccc1N1C(=O)C[C@H](N2CCN(C)CC2)C1=O.
What is the InChIKey of (3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is LMXRUHUVZPNJLI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-4-13-25-17-8-6-5-7-15(17)22-18(23)14-16(19(22)24)21-11-9-20(2)10-12-21/h5-8,16H,3-4,9-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 345.44 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7456194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).