4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane

C26H58N4O3 — CID 142272425

IUPAC4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane
SMILESCC.CC.CC(C)(C)C=O.CC(C)(C)C=O.CNCCN(CCNC)C1CNC(=O)C1(C)C
InChIInChI=1S/C12H26N4O.2C5H10O.2C2H6/c1-12(2)10(9-15-11(12)17)16(7-5-13-3)8-6-14-4;2*1-5(2,3)4-6;2*1-2/h10,13-14H,5-9H2,1-4H3,(H,15,17);2*4H,1-3H3;2*1-2H3
InChIKeyBFQBGKRDGOXTBA-UHFFFAOYSA-N
MW474.78 g/mol
LogP3.77
Rot. Bonds7

About 4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane

4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane (PubChem CID 142272425) has the molecular formula C26H58N4O3 and a molecular weight of 474.78 g/mol. Its IUPAC name is 4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane.

Molecular Properties

Compound Name4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane
PubChem CID142272425
Molecular FormulaC26H58N4O3
Molecular Weight474.78 g/mol
Exact Mass474.45
IUPAC Name4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane
SMILESCC.CC.CC(C)(C)C=O.CC(C)(C)C=O.CNCCN(CCNC)C1CNC(=O)C1(C)C
InChIInChI=1S/C12H26N4O.2C5H10O.2C2H6/c1-12(2)10(9-15-11(12)17)16(7-5-13-3)8-6-14-4;2*1-5(2,3)4-6;2*1-2/h10,13-14H,5-9H2,1-4H3,(H,15,17);2*4H,1-3H3;2*1-2H3
InChIKeyBFQBGKRDGOXTBA-UHFFFAOYSA-N
XLogP3.77
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.78
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane?
The IUPAC name of 4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane (CID 142272425) is 4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane.
What is the SMILES notation for 4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane?
The canonical SMILES for 4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane is CC.CC.CC(C)(C)C=O.CC(C)(C)C=O.CNCCN(CCNC)C1CNC(=O)C1(C)C.
What is the InChIKey of 4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane?
The InChIKey is BFQBGKRDGOXTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O.2C5H10O.2C2H6/c1-12(2)10(9-15-11(12)17)16(7-5-13-3)8-6-14-4;2*1-5(2,3)4-6;2*1-2/h10,13-14H,5-9H2,1-4H3,(H,15,17);2*4H,1-3H3;2*1-2H3.
What are the key properties of 4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane?
4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane has a molecular weight of 474.78 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-(methylamino)ethyl]amino]-3,3-dimethylpyrrolidin-2-one;bis(2,2-dimethylpropanal);ethane is sourced from PubChem (CID 142272425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).