3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione

C17H25N3O2+2 — CID 4184963

IUPAC3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC([NH+]3CCC[NH+](C)CC3)C2=O)cc1
InChIInChI=1S/C17H23N3O2/c1-13-4-6-14(7-5-13)20-16(21)12-15(17(20)22)19-9-3-8-18(2)10-11-19/h4-7,15H,3,8-12H2,1-2H3/p+2
InChIKeyCEXFGCVTGHXTMZ-UHFFFAOYSA-P
MW303.41 g/mol
LogP-1.57
Rot. Bonds2

About 3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione

3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 4184963) has the molecular formula C17H25N3O2+2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID4184963
Molecular FormulaC17H25N3O2+2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC([NH+]3CCC[NH+](C)CC3)C2=O)cc1
InChIInChI=1S/C17H23N3O2/c1-13-4-6-14(7-5-13)20-16(21)12-15(17(20)22)19-9-3-8-18(2)10-11-19/h4-7,15H,3,8-12H2,1-2H3/p+2
InChIKeyCEXFGCVTGHXTMZ-UHFFFAOYSA-P
XLogP-1.57
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-iodophenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 7107917
(3S)-1-(4-methylphenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7448616
3-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-morpholin-4-ylphenyl)pyrrolidine-2,5-dione
CID 5054251
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
(3S)-1-(4-methylphenyl)-3-[(2S)-2-methylpiperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 11861218
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
N-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetamide
CID 6923629
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
ethyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323104

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione (CID 4184963) is 3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC([NH+]3CCC[NH+](C)CC3)C2=O)cc1.
What is the InChIKey of 3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is CEXFGCVTGHXTMZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H23N3O2/c1-13-4-6-14(7-5-13)20-16(21)12-15(17(20)22)19-9-3-8-18(2)10-11-19/h4-7,15H,3,8-12H2,1-2H3/p+2.
What are the key properties of 3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione?
3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 303.41 g/mol, XLogP of -1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4184963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).