[2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate

C26H43NO3 — CID 57066994

IUPAC[2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(NCCCCCCCCCCCCCC(C)C)cc1
InChIInChI=1S/C26H43NO3/c1-22(2)15-13-11-9-7-5-4-6-8-10-12-14-20-27-25-18-16-24(17-19-25)26(29)21-30-23(3)28/h16-19,22,27H,4-15,20-21H2,1-3H3
InChIKeyKUESJTCXIOLMSP-UHFFFAOYSA-N
MW417.63 g/mol
LogP7.18
Rot. Bonds18

About [2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate

[2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate (PubChem CID 57066994) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is [2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate
PubChem CID57066994
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name[2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(NCCCCCCCCCCCCCC(C)C)cc1
InChIInChI=1S/C26H43NO3/c1-22(2)15-13-11-9-7-5-4-6-8-10-12-14-20-27-25-18-16-24(17-19-25)26(29)21-30-23(3)28/h16-19,22,27H,4-15,20-21H2,1-3H3
InChIKeyKUESJTCXIOLMSP-UHFFFAOYSA-N
XLogP7.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetyl 4-(15-methylhexadecylamino)benzoate
CID 21318768
(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate
CID 54443563
4-(12-methyltridecylamino)benzoic acid
CID 21057297
3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile
CID 21318869
4-(4-methylpentylamino)benzoic acid
CID 63003341
4-N-(6-methylheptyl)benzene-1,4-diamine
CID 141141781
1-[4-(3-methylbutylamino)phenyl]propan-1-one
CID 95443510
N-(5-methylhexyl)-4-(propylamino)benzamide
CID 115327309
6-(4-methylanilino)hexyl acetate
CID 142531812
5-N-(7-methyloctyl)pyridine-2,5-diamine
CID 107814726
N-(18-methylnonadecyl)aniline;hydrochloride
CID 173012868
2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate
CID 160769288

Frequently Asked Questions

What is the IUPAC name of [2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate (CID 57066994) is [2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate is CC(=O)OCC(=O)c1ccc(NCCCCCCCCCCCCCC(C)C)cc1.
What is the InChIKey of [2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate?
The InChIKey is KUESJTCXIOLMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-22(2)15-13-11-9-7-5-4-6-8-10-12-14-20-27-25-18-16-24(17-19-25)26(29)21-30-23(3)28/h16-19,22,27H,4-15,20-21H2,1-3H3.
What are the key properties of [2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate?
[2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate has a molecular weight of 417.63 g/mol, XLogP of 7.18, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate is sourced from PubChem (CID 57066994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).