2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide

C15H21N5O2 — CID 10086339

IUPAC2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
SMILESCC(C)CN1C(=O)c2cccc(N)c2C1CC(=O)N=C(N)N
InChIInChI=1S/C15H21N5O2/c1-8(2)7-20-11(6-12(21)19-15(17)18)13-9(14(20)22)4-3-5-10(13)16/h3-5,8,11H,6-7,16H2,1-2H3,(H4,17,18,19,21)
InChIKeyVNWITPYUVAYBCW-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.61
Rot. Bonds4

About 2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide

2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide (PubChem CID 10086339) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide.

Molecular Properties

Compound Name2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
PubChem CID10086339
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
SMILESCC(C)CN1C(=O)c2cccc(N)c2C1CC(=O)N=C(N)N
InChIInChI=1S/C15H21N5O2/c1-8(2)7-20-11(6-12(21)19-15(17)18)13-9(14(20)22)4-3-5-10(13)16/h3-5,8,11H,6-7,16H2,1-2H3,(H4,17,18,19,21)
InChIKeyVNWITPYUVAYBCW-UHFFFAOYSA-N
XLogP0.61
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The IUPAC name of 2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide (CID 10086339) is 2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide.
What is the SMILES notation for 2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The canonical SMILES for 2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide is CC(C)CN1C(=O)c2cccc(N)c2C1CC(=O)N=C(N)N.
What is the InChIKey of 2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The InChIKey is VNWITPYUVAYBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-8(2)7-20-11(6-12(21)19-15(17)18)13-9(14(20)22)4-3-5-10(13)16/h3-5,8,11H,6-7,16H2,1-2H3,(H4,17,18,19,21).
What are the key properties of 2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide has a molecular weight of 303.37 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide is sourced from PubChem (CID 10086339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).