4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine

C21H24ClN5O3 — CID 143865733

IUPAC4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine
SMILESCCN1CCCC1.CN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O
InChIInChI=1S/C15H11ClN4O3.C6H13N/c1-20-14(22)8-3-2-7(6-9(8)15(20)23)19-12(17)11-10(16)4-5-18-13(11)21;1-2-7-5-3-4-6-7/h2-6H,1H3,(H2,17,19)(H,18,21);2-6H2,1H3
InChIKeyMMPYQYWPCKQJLI-UHFFFAOYSA-N
MW429.91 g/mol
LogP2.39
Rot. Bonds3

About 4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine

4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine (PubChem CID 143865733) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is 4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine.

Molecular Properties

Compound Name4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine
PubChem CID143865733
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Name4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine
SMILESCCN1CCCC1.CN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O
InChIInChI=1S/C15H11ClN4O3.C6H13N/c1-20-14(22)8-3-2-7(6-9(8)15(20)23)19-12(17)11-10(16)4-5-18-13(11)21;1-2-7-5-3-4-6-7/h2-6H,1H3,(H2,17,19)(H,18,21);2-6H2,1H3
InChIKeyMMPYQYWPCKQJLI-UHFFFAOYSA-N
XLogP2.39
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine?
The IUPAC name of 4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine (CID 143865733) is 4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine.
What is the SMILES notation for 4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine?
The canonical SMILES for 4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine is CCN1CCCC1.CN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O.
What is the InChIKey of 4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine?
The InChIKey is MMPYQYWPCKQJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3.C6H13N/c1-20-14(22)8-3-2-7(6-9(8)15(20)23)19-12(17)11-10(16)4-5-18-13(11)21;1-2-7-5-3-4-6-7/h2-6H,1H3,(H2,17,19)(H,18,21);2-6H2,1H3.
What are the key properties of 4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine?
4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine has a molecular weight of 429.91 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide;1-ethylpyrrolidine is sourced from PubChem (CID 143865733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).