1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione

C29H36N2O4 — CID 5054634

IUPAC1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione
SMILESC=C(C)COc1cccc(C2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1
InChIInChI=1S/C29H36N2O4/c1-6-30(7-2)16-9-17-31-26(23-10-8-11-24(18-23)35-19-20(3)4)25(28(33)29(31)34)27(32)22-14-12-21(5)13-15-22/h8,10-15,18,25-26H,3,6-7,9,16-17,19H2,1-2,4-5H3
InChIKeyUMXXYHHDXGMPGZ-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.63
Rot. Bonds12

About 1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione

1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 5054634) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID5054634
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione
SMILESC=C(C)COc1cccc(C2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1
InChIInChI=1S/C29H36N2O4/c1-6-30(7-2)16-9-17-31-26(23-10-8-11-24(18-23)35-19-20(3)4)25(28(33)29(31)34)27(32)22-14-12-21(5)13-15-22/h8,10-15,18,25-26H,3,6-7,9,16-17,19H2,1-2,4-5H3
InChIKeyUMXXYHHDXGMPGZ-UHFFFAOYSA-N
XLogP4.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-(pyridine-4-carbonyl)pyrrolidine-2,3-dione
CID 4248005
4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 44508398
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 9498338
1-[3-(dimethylamino)propyl]-4-(3-methoxybenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4752919
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 4099421
(5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28838610
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767653
1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 4754207
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 4099420
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28721172
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3373052
1-benzyl-5-(3-ethoxyphenyl)-4-(5-methylfuran-2-carbonyl)pyrrolidine-2,3-dione
CID 91897207

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione (CID 5054634) is 1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione is C=C(C)COc1cccc(C2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is UMXXYHHDXGMPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-6-30(7-2)16-9-17-31-26(23-10-8-11-24(18-23)35-19-20(3)4)25(28(33)29(31)34)27(32)22-14-12-21(5)13-15-22/h8,10-15,18,25-26H,3,6-7,9,16-17,19H2,1-2,4-5H3.
What are the key properties of 1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione?
1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 476.62 g/mol, XLogP of 4.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-(4-methylbenzoyl)-5-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 5054634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).