[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium

C17H18N3O2+ — CID 4187193

IUPAC[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
SMILESCc1ccc(N2C(=O)CC([NH2+]Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C17H17N3O2/c1-12-4-6-14(7-5-12)20-16(21)9-15(17(20)22)19-11-13-3-2-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3/p+1
InChIKeyUAFYNVRFWBAEGD-UHFFFAOYSA-O
MW296.35 g/mol
LogP0.79
Rot. Bonds4

About [1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium

[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium (PubChem CID 4187193) has the molecular formula C17H18N3O2+ and a molecular weight of 296.35 g/mol. Its IUPAC name is [1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium.

Molecular Properties

Compound Name[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
PubChem CID4187193
Molecular FormulaC17H18N3O2+
Molecular Weight296.35 g/mol
Exact Mass296.14
IUPAC Name[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
SMILESCc1ccc(N2C(=O)CC([NH2+]Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C17H17N3O2/c1-12-4-6-14(7-5-12)20-16(21)9-15(17(20)22)19-11-13-3-2-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3/p+1
InChIKeyUAFYNVRFWBAEGD-UHFFFAOYSA-O
XLogP0.79
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 7308135
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 4168854
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-(pyridin-4-ylmethyl)azanium
CID 3302744
2-fluoro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 23972511
[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium
CID 6935449
benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 6925114
benzyl-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4078174
(3-chlorophenyl)methyl-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4746469
(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
CID 97267744
2-(2-fluorophenyl)ethyl-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4184953
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-methoxyphenyl)methyl]azanium
CID 4068669

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium?
The IUPAC name of [1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium (CID 4187193) is [1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium.
What is the SMILES notation for [1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium?
The canonical SMILES for [1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium is Cc1ccc(N2C(=O)CC([NH2+]Cc3cccnc3)C2=O)cc1.
What is the InChIKey of [1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium?
The InChIKey is UAFYNVRFWBAEGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N3O2/c1-12-4-6-14(7-5-12)20-16(21)9-15(17(20)22)19-11-13-3-2-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3/p+1.
What are the key properties of [1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium?
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium has a molecular weight of 296.35 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium is sourced from PubChem (CID 4187193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).