3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione

C11H18N2O3 — CID 139376628

IUPAC3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(NCCOCCN(C)C)c(=O)c1=O
InChIInChI=1S/C11H18N2O3/c1-8-9(11(15)10(8)14)12-4-6-16-7-5-13(2)3/h12H,4-7H2,1-3H3
InChIKeyWVVFBROSQUPMFU-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.42
Rot. Bonds7

About 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione

3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 139376628) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID139376628
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(NCCOCCN(C)C)c(=O)c1=O
InChIInChI=1S/C11H18N2O3/c1-8-9(11(15)10(8)14)12-4-6-16-7-5-13(2)3/h12H,4-7H2,1-3H3
InChIKeyWVVFBROSQUPMFU-UHFFFAOYSA-N
XLogP-0.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione (CID 139376628) is 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione is Cc1c(NCCOCCN(C)C)c(=O)c1=O.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is WVVFBROSQUPMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8-9(11(15)10(8)14)12-4-6-16-7-5-13(2)3/h12H,4-7H2,1-3H3.
What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 226.28 g/mol, XLogP of -0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).