acetyl 4-(15-methylhexadecylamino)benzoate

C26H43NO3 — CID 21318768

IUPACacetyl 4-(15-methylhexadecylamino)benzoate
SMILESCC(=O)OC(=O)c1ccc(NCCCCCCCCCCCCCCC(C)C)cc1
InChIInChI=1S/C26H43NO3/c1-22(2)16-14-12-10-8-6-4-5-7-9-11-13-15-21-27-25-19-17-24(18-20-25)26(29)30-23(3)28/h17-20,22,27H,4-16,21H2,1-3H3
InChIKeyRSVPFFJXRXHRHC-UHFFFAOYSA-N
MW417.63 g/mol
LogP7.53
Rot. Bonds17

About acetyl 4-(15-methylhexadecylamino)benzoate

acetyl 4-(15-methylhexadecylamino)benzoate (PubChem CID 21318768) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is acetyl 4-(15-methylhexadecylamino)benzoate.

Molecular Properties

Compound Nameacetyl 4-(15-methylhexadecylamino)benzoate
PubChem CID21318768
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Nameacetyl 4-(15-methylhexadecylamino)benzoate
SMILESCC(=O)OC(=O)c1ccc(NCCCCCCCCCCCCCCC(C)C)cc1
InChIInChI=1S/C26H43NO3/c1-22(2)16-14-12-10-8-6-4-5-7-9-11-13-15-21-27-25-19-17-24(18-20-25)26(29)30-23(3)28/h17-20,22,27H,4-16,21H2,1-3H3
InChIKeyRSVPFFJXRXHRHC-UHFFFAOYSA-N
XLogP7.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate
CID 54443563
[2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate
CID 57066994
4-(12-methyltridecylamino)benzoic acid
CID 21057297
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
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
N-(5-methylhexyl)-4-(propylamino)benzamide
CID 115327309
N-(18-methylnonadecyl)aniline;hydrochloride
CID 173012868
1-[4-(3-methylbutylamino)phenyl]propan-1-one
CID 95443510
propan-2-yl 4-(butylamino)benzoate
CID 43228867
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201

Frequently Asked Questions

What is the IUPAC name of acetyl 4-(15-methylhexadecylamino)benzoate?
The IUPAC name of acetyl 4-(15-methylhexadecylamino)benzoate (CID 21318768) is acetyl 4-(15-methylhexadecylamino)benzoate.
What is the SMILES notation for acetyl 4-(15-methylhexadecylamino)benzoate?
The canonical SMILES for acetyl 4-(15-methylhexadecylamino)benzoate is CC(=O)OC(=O)c1ccc(NCCCCCCCCCCCCCCC(C)C)cc1.
What is the InChIKey of acetyl 4-(15-methylhexadecylamino)benzoate?
The InChIKey is RSVPFFJXRXHRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-22(2)16-14-12-10-8-6-4-5-7-9-11-13-15-21-27-25-19-17-24(18-20-25)26(29)30-23(3)28/h17-20,22,27H,4-16,21H2,1-3H3.
What are the key properties of acetyl 4-(15-methylhexadecylamino)benzoate?
acetyl 4-(15-methylhexadecylamino)benzoate has a molecular weight of 417.63 g/mol, XLogP of 7.53, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-(15-methylhexadecylamino)benzoate is sourced from PubChem (CID 21318768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).