2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione

C14H21NO4 — CID 2337657

IUPAC2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(N(CCO)CCO)=CC1=O
InChIInChI=1S/C14H21NO4/c1-14(2,3)10-8-13(19)11(9-12(10)18)15(4-6-16)5-7-17/h8-9,16-17H,4-7H2,1-3H3
InChIKeyQYBOQUVFMPWVKE-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.28
Rot. Bonds5

About 2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione

2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione (PubChem CID 2337657) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione
PubChem CID2337657
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(N(CCO)CCO)=CC1=O
InChIInChI=1S/C14H21NO4/c1-14(2,3)10-8-13(19)11(9-12(10)18)15(4-6-16)5-7-17/h8-9,16-17H,4-7H2,1-3H3
InChIKeyQYBOQUVFMPWVKE-UHFFFAOYSA-N
XLogP0.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione (CID 2337657) is 2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione is CC(C)(C)C1=CC(=O)C(N(CCO)CCO)=CC1=O.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is QYBOQUVFMPWVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)10-8-13(19)11(9-12(10)18)15(4-6-16)5-7-17/h8-9,16-17H,4-7H2,1-3H3.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione?
2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 267.32 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-5-tert-butylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2337657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).