3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one

C20H33NO5 — CID 135216960

IUPAC3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
SMILESCNc1ccc(OCCCCOCCOCCOCC(=O)C(C)C)cc1
InChIInChI=1S/C20H33NO5/c1-17(2)20(22)16-25-15-14-24-13-12-23-10-4-5-11-26-19-8-6-18(21-3)7-9-19/h6-9,17,21H,4-5,10-16H2,1-3H3
InChIKeyKYVKNVUDFXQHCD-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.16
Rot. Bonds16

About 3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one

3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one (PubChem CID 135216960) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
PubChem CID135216960
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
SMILESCNc1ccc(OCCCCOCCOCCOCC(=O)C(C)C)cc1
InChIInChI=1S/C20H33NO5/c1-17(2)20(22)16-25-15-14-24-13-12-23-10-4-5-11-26-19-8-6-18(21-3)7-9-19/h6-9,17,21H,4-5,10-16H2,1-3H3
InChIKeyKYVKNVUDFXQHCD-UHFFFAOYSA-N
XLogP3.16
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[2-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 134493052
3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one
CID 126671917
3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
CID 135216857
1-[3-[3-[4-(ethylamino)phenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 146179375
3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135174884
ethane;1-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]propan-2-one;molecular hydrogen
CID 142365442
1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
CID 134581931
3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
CID 126654789
1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 146331945
3-methyl-1-[4-[4-propan-2-yl-3-(trifluoromethyl)phenoxy]butoxy]butan-2-one
CID 167366044
4-methyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]pentan-2-one
CID 146520253
3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135273167

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one (CID 135216960) is 3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one is CNc1ccc(OCCCCOCCOCCOCC(=O)C(C)C)cc1.
What is the InChIKey of 3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one?
The InChIKey is KYVKNVUDFXQHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5/c1-17(2)20(22)16-25-15-14-24-13-12-23-10-4-5-11-26-19-8-6-18(21-3)7-9-19/h6-9,17,21H,4-5,10-16H2,1-3H3.
What are the key properties of 3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one?
3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one has a molecular weight of 367.49 g/mol, XLogP of 3.16, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one is sourced from PubChem (CID 135216960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).