1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione

C22H32N2O3 — CID 3058735

IUPAC1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione
SMILESCCN(CC)CCCCN1C(=O)CC2(CCCc3ccc(OC)cc32)C1=O
InChIInChI=1S/C22H32N2O3/c1-4-23(5-2)13-6-7-14-24-20(25)16-22(21(24)26)12-8-9-17-10-11-18(27-3)15-19(17)22/h10-11,15H,4-9,12-14,16H2,1-3H3
InChIKeyIPIQKBIKYLVUPY-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.15
Rot. Bonds8

About 1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione

1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione (PubChem CID 3058735) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione.

Molecular Properties

Compound Name1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione
PubChem CID3058735
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione
SMILESCCN(CC)CCCCN1C(=O)CC2(CCCc3ccc(OC)cc32)C1=O
InChIInChI=1S/C22H32N2O3/c1-4-23(5-2)13-6-7-14-24-20(25)16-22(21(24)26)12-8-9-17-10-11-18(27-3)15-19(17)22/h10-11,15H,4-9,12-14,16H2,1-3H3
InChIKeyIPIQKBIKYLVUPY-UHFFFAOYSA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
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-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione?
The IUPAC name of 1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione (CID 3058735) is 1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione.
What is the SMILES notation for 1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione?
The canonical SMILES for 1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione is CCN(CC)CCCCN1C(=O)CC2(CCCc3ccc(OC)cc32)C1=O.
What is the InChIKey of 1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione?
The InChIKey is IPIQKBIKYLVUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-4-23(5-2)13-6-7-14-24-20(25)16-22(21(24)26)12-8-9-17-10-11-18(27-3)15-19(17)22/h10-11,15H,4-9,12-14,16H2,1-3H3.
What are the key properties of 1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione?
1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione has a molecular weight of 372.51 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(diethylamino)butyl]-6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-2',5'-dione is sourced from PubChem (CID 3058735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).