1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione

C27H33ClN2O3 — CID 122471758

IUPAC1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCc1cc([C@@H](C)N(Cc2ccc(OCCN3C(=O)CCC3=O)c(C)c2)C2CCC2)ccc1Cl
InChIInChI=1S/C27H33ClN2O3/c1-18-16-22(8-9-24(18)28)20(3)30(23-5-4-6-23)17-21-7-10-25(19(2)15-21)33-14-13-29-26(31)11-12-27(29)32/h7-10,15-16,20,23H,4-6,11-14,17H2,1-3H3/t20-/m1/s1
InChIKeyQNOGMMSVKPPBKB-HXUWFJFHSA-N
MW469.03 g/mol
LogP5.60
Rot. Bonds9

About 1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione

1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 122471758) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 g/mol. Its IUPAC name is 1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID122471758
Molecular FormulaC27H33ClN2O3
Molecular Weight469.03 g/mol
Exact Mass468.22
IUPAC Name1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione
SMILESCc1cc([C@@H](C)N(Cc2ccc(OCCN3C(=O)CCC3=O)c(C)c2)C2CCC2)ccc1Cl
InChIInChI=1S/C27H33ClN2O3/c1-18-16-22(8-9-24(18)28)20(3)30(23-5-4-6-23)17-21-7-10-25(19(2)15-21)33-14-13-29-26(31)11-12-27(29)32/h7-10,15-16,20,23H,4-6,11-14,17H2,1-3H3/t20-/m1/s1
InChIKeyQNOGMMSVKPPBKB-HXUWFJFHSA-N
XLogP5.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione (CID 122471758) is 1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione is Cc1cc([C@@H](C)N(Cc2ccc(OCCN3C(=O)CCC3=O)c(C)c2)C2CCC2)ccc1Cl.
What is the InChIKey of 1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is QNOGMMSVKPPBKB-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c1-18-16-22(8-9-24(18)28)20(3)30(23-5-4-6-23)17-21-7-10-25(19(2)15-21)33-14-13-29-26(31)11-12-27(29)32/h7-10,15-16,20,23H,4-6,11-14,17H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione?
1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 469.03 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]-cyclobutylamino]methyl]-2-methylphenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122471758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).