2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate

C28H49NO3 — CID 68615071

IUPAC2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
SMILESCCCCCCN(CCCCCC)CCOCCOC(=O)C(CC)(CC)c1ccccc1
InChIInChI=1S/C28H49NO3/c1-5-9-11-16-20-29(21-17-12-10-6-2)22-23-31-24-25-32-27(30)28(7-3,8-4)26-18-14-13-15-19-26/h13-15,18-19H,5-12,16-17,20-25H2,1-4H3
InChIKeyNIHVOVHXUFAQCV-UHFFFAOYSA-N
MW447.70 g/mol
LogP6.77
Rot. Bonds20

About 2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate

2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate (PubChem CID 68615071) has the molecular formula C28H49NO3 and a molecular weight of 447.70 g/mol. Its IUPAC name is 2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate.

Molecular Properties

Compound Name2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
PubChem CID68615071
Molecular FormulaC28H49NO3
Molecular Weight447.70 g/mol
Exact Mass447.37
IUPAC Name2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
SMILESCCCCCCN(CCCCCC)CCOCCOC(=O)C(CC)(CC)c1ccccc1
InChIInChI=1S/C28H49NO3/c1-5-9-11-16-20-29(21-17-12-10-6-2)22-23-31-24-25-32-27(30)28(7-3,8-4)26-18-14-13-15-19-26/h13-15,18-19H,5-12,16-17,20-25H2,1-4H3
InChIKeyNIHVOVHXUFAQCV-UHFFFAOYSA-N
XLogP6.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.70
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dibutylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate
CID 68613707
2-(2-piperidin-1-ylethoxy)ethyl 2-ethyl-2-phenylbutanoate
CID 68613442
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956607
bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956457
2-[butyl(ethyl)amino]ethyl 2-methoxy-2,2-diphenylacetate
CID 17997
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[dodecyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102050774
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate
CID 69369426
2-nonoxyethyl benzoate
CID 140608587

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate?
The IUPAC name of 2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate (CID 68615071) is 2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate.
What is the SMILES notation for 2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate?
The canonical SMILES for 2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate is CCCCCCN(CCCCCC)CCOCCOC(=O)C(CC)(CC)c1ccccc1.
What is the InChIKey of 2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate?
The InChIKey is NIHVOVHXUFAQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO3/c1-5-9-11-16-20-29(21-17-12-10-6-2)22-23-31-24-25-32-27(30)28(7-3,8-4)26-18-14-13-15-19-26/h13-15,18-19H,5-12,16-17,20-25H2,1-4H3.
What are the key properties of 2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate?
2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate has a molecular weight of 447.70 g/mol, XLogP of 6.77, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dihexylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate is sourced from PubChem (CID 68615071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).