2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C14H17N3O2 — CID 44595471

IUPAC2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCNc2ncc[nH]2)=C(C)C1=O
InChIInChI=1S/C14H17N3O2/c1-8-9(2)13(19)11(10(3)12(8)18)4-5-15-14-16-6-7-17-14/h6-7H,4-5H2,1-3H3,(H2,15,16,17)
InChIKeyDGSZGZGUCNKHQJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.02
Rot. Bonds4

About 2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 44595471) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID44595471
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCNc2ncc[nH]2)=C(C)C1=O
InChIInChI=1S/C14H17N3O2/c1-8-9(2)13(19)11(10(3)12(8)18)4-5-15-14-16-6-7-17-14/h6-7H,4-5H2,1-3H3,(H2,15,16,17)
InChIKeyDGSZGZGUCNKHQJ-UHFFFAOYSA-N
XLogP2.02
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 44595471) is 2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCNc2ncc[nH]2)=C(C)C1=O.
What is the InChIKey of 2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is DGSZGZGUCNKHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-9(2)13(19)11(10(3)12(8)18)4-5-15-14-16-6-7-17-14/h6-7H,4-5H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 259.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-2-ylamino)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 44595471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).