3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine

C37H71N3O4 — CID 153333421

About 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine

3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine (PubChem CID 153333421) has the molecular formula C37H71N3O4 and a molecular weight of 621.99 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine.

Molecular Properties

• Compound Name: 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine
• PubChem CID: 153333421
• Molecular Formula: C37H71N3O4
• Molecular Weight: 621.99 g/mol
• Exact Mass: 621.54
• IUPAC Name: 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine
• SMILES: CC.CC1=C(C(C)(C)C)C(=O)C1.CCCN(CC)CCC.CCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=O
• InChI: InChI=1S/C18H32N2O3.C9H14O.C8H19N.C2H6/c1-7-9-20(8-2)11-13-23-12-10-19(6)15-14(18(3,4)5)16(21)17(15)22;1-6-5-7(10)8(6)9(2,3)4;1-4-7-9(6-3)8-5-2;1-2/h7-13H2,1-6H3;5H2,1-4H3;4-8H2,1-3H3;1-2H3
• InChIKey: QGMABQCGMIYZDB-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 70.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.99
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine?

The IUPAC name of 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine (CID 153333421) is 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine.

What is the SMILES notation for 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine?

The canonical SMILES for 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine is CC.CC1=C(C(C)(C)C)C(=O)C1.CCCN(CC)CCC.CCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=O.

What is the InChIKey of 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine?

The InChIKey is QGMABQCGMIYZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3.C9H14O.C8H19N.C2H6/c1-7-9-20(8-2)11-13-23-12-10-19(6)15-14(18(3,4)5)16(21)17(15)22;1-6-5-7(10)8(6)9(2,3)4;1-4-7-9(6-3)8-5-2;1-2/h7-13H2,1-6H3;5H2,1-4H3;4-8H2,1-3H3;1-2H3.

What are the key properties of 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine?

3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine has a molecular weight of 621.99 g/mol, XLogP of 7.24, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine is sourced from PubChem (CID 153333421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).