N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide

C16H16N4O3 — CID 155280807

IUPACN-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide
SMILESCCC(C)N(C(=O)n1ccnc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N4O3/c1-3-11(2)19(16(23)18-9-8-17-10-18)20-14(21)12-6-4-5-7-13(12)15(20)22/h4-11H,3H2,1-2H3
InChIKeyHETDUAYOTWMKDF-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.16
Rot. Bonds3

About N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide

N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide (PubChem CID 155280807) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide
PubChem CID155280807
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide
SMILESCCC(C)N(C(=O)n1ccnc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N4O3/c1-3-11(2)19(16(23)18-9-8-17-10-18)20-14(21)12-6-4-5-7-13(12)15(20)22/h4-11H,3H2,1-2H3
InChIKeyHETDUAYOTWMKDF-UHFFFAOYSA-N
XLogP2.16
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide?
The IUPAC name of N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide (CID 155280807) is N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide?
The canonical SMILES for N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide is CCC(C)N(C(=O)n1ccnc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide?
The InChIKey is HETDUAYOTWMKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-11(2)19(16(23)18-9-8-17-10-18)20-14(21)12-6-4-5-7-13(12)15(20)22/h4-11H,3H2,1-2H3.
What are the key properties of N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide?
N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide is sourced from PubChem (CID 155280807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).