3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione

C16H28N2O3 — CID 146179860

IUPAC3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
SMILESCCCN(C)CCOCCN(C)c1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C16H28N2O3/c1-6-7-17(4)8-10-21-11-9-18(5)14-13(12(2)3)15(19)16(14)20/h12H,6-11H2,1-5H3
InChIKeyFWSHQYLMVNMLTG-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.20
Rot. Bonds10

About 3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione

3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione (PubChem CID 146179860) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
PubChem CID146179860
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
SMILESCCCN(C)CCOCCN(C)c1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C16H28N2O3/c1-6-7-17(4)8-10-21-11-9-18(5)14-13(12(2)3)15(19)16(14)20/h12H,6-11H2,1-5H3
InChIKeyFWSHQYLMVNMLTG-UHFFFAOYSA-N
XLogP1.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[4-[ethyl(methyl)amino]butyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 146179863
3-[ethyl(methyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 58557785
3-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dithione
CID 146180068
3-tert-butyl-2-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 161258878
1-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]propan-2-one
CID 134579713
1-[2-[methyl(propyl)amino]ethoxy]propan-2-one
CID 20706497
3-tert-butyl-4-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]cyclobut-3-ene-1,2-dione
CID 153438729
3-[2-(2-aminoethoxy)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 155278234
N-methyl-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]propan-1-amine
CID 168959920
ethane;N-[2-[2-(ethylamino)ethoxy]ethyl]-N-methylpropan-1-amine
CID 155751833
4-[methyl(2-propoxyethyl)amino]butan-2-ol
CID 106456260
ethane;2-[methyl(propyl)amino]ethyl acetate
CID 143043646

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione (CID 146179860) is 3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione is CCCN(C)CCOCCN(C)c1c(C(C)C)c(=O)c1=O.
What is the InChIKey of 3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The InChIKey is FWSHQYLMVNMLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-6-7-17(4)8-10-21-11-9-18(5)14-13(12(2)3)15(19)16(14)20/h12H,6-11H2,1-5H3.
What are the key properties of 3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione has a molecular weight of 296.41 g/mol, XLogP of 1.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146179860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).