1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione

C20H28N2O3 — CID 3057882

IUPAC1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione
SMILESCN(CCO)CCCCN1C(=O)CC2(CCCc3ccccc32)C1=O
InChIInChI=1S/C20H28N2O3/c1-21(13-14-23)11-4-5-12-22-18(24)15-20(19(22)25)10-6-8-16-7-2-3-9-17(16)20/h2-3,7,9,23H,4-6,8,10-15H2,1H3
InChIKeyMSJNXOZCEKXFDQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.72
Rot. Bonds7

About 1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione

1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione (PubChem CID 3057882) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione.

Molecular Properties

Compound Name1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione
PubChem CID3057882
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione
SMILESCN(CCO)CCCCN1C(=O)CC2(CCCc3ccccc32)C1=O
InChIInChI=1S/C20H28N2O3/c1-21(13-14-23)11-4-5-12-22-18(24)15-20(19(22)25)10-6-8-16-7-2-3-9-17(16)20/h2-3,7,9,23H,4-6,8,10-15H2,1H3
InChIKeyMSJNXOZCEKXFDQ-UHFFFAOYSA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione?
The IUPAC name of 1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione (CID 3057882) is 1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione.
What is the SMILES notation for 1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione?
The canonical SMILES for 1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione is CN(CCO)CCCCN1C(=O)CC2(CCCc3ccccc32)C1=O.
What is the InChIKey of 1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione?
The InChIKey is MSJNXOZCEKXFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-21(13-14-23)11-4-5-12-22-18(24)15-20(19(22)25)10-6-8-16-7-2-3-9-17(16)20/h2-3,7,9,23H,4-6,8,10-15H2,1H3.
What are the key properties of 1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione?
1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione has a molecular weight of 344.46 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-[2-hydroxyethyl(methyl)amino]butyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione is sourced from PubChem (CID 3057882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).