heptyl 6-(N-ethylanilino)-6-oxohexanoate

C21H33NO3 — CID 91711017

IUPACheptyl 6-(N-ethylanilino)-6-oxohexanoate
SMILESCCCCCCCOC(=O)CCCCC(=O)N(CC)c1ccccc1
InChIInChI=1S/C21H33NO3/c1-3-5-6-7-13-18-25-21(24)17-12-11-16-20(23)22(4-2)19-14-9-8-10-15-19/h8-10,14-15H,3-7,11-13,16-18H2,1-2H3
InChIKeyOZTFTKNWLMAOHI-UHFFFAOYSA-N
MW347.50 g/mol
LogP5.11
Rot. Bonds13

About heptyl 6-(N-ethylanilino)-6-oxohexanoate

heptyl 6-(N-ethylanilino)-6-oxohexanoate (PubChem CID 91711017) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is heptyl 6-(N-ethylanilino)-6-oxohexanoate.

Molecular Properties

Compound Nameheptyl 6-(N-ethylanilino)-6-oxohexanoate
PubChem CID91711017
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nameheptyl 6-(N-ethylanilino)-6-oxohexanoate
SMILESCCCCCCCOC(=O)CCCCC(=O)N(CC)c1ccccc1
InChIInChI=1S/C21H33NO3/c1-3-5-6-7-13-18-25-21(24)17-12-11-16-20(23)22(4-2)19-14-9-8-10-15-19/h8-10,14-15H,3-7,11-13,16-18H2,1-2H3
InChIKeyOZTFTKNWLMAOHI-UHFFFAOYSA-N
XLogP5.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 4-(N-ethylanilino)-4-oxobutanoate
CID 91710998
N-ethyl-N-phenyloctadecanamide
CID 151424183
pentyl 5-(N-butylanilino)-5-oxopentanoate
CID 91707169
tetradecyl 4-(N-methylanilino)-4-oxobutanoate
CID 91704094
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
decyl 5-phenylpentanoate
CID 91723581
3-(N-octanoylanilino)propanoic acid
CID 60831115
hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
CID 91468455
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695

Frequently Asked Questions

What is the IUPAC name of heptyl 6-(N-ethylanilino)-6-oxohexanoate?
The IUPAC name of heptyl 6-(N-ethylanilino)-6-oxohexanoate (CID 91711017) is heptyl 6-(N-ethylanilino)-6-oxohexanoate.
What is the SMILES notation for heptyl 6-(N-ethylanilino)-6-oxohexanoate?
The canonical SMILES for heptyl 6-(N-ethylanilino)-6-oxohexanoate is CCCCCCCOC(=O)CCCCC(=O)N(CC)c1ccccc1.
What is the InChIKey of heptyl 6-(N-ethylanilino)-6-oxohexanoate?
The InChIKey is OZTFTKNWLMAOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-3-5-6-7-13-18-25-21(24)17-12-11-16-20(23)22(4-2)19-14-9-8-10-15-19/h8-10,14-15H,3-7,11-13,16-18H2,1-2H3.
What are the key properties of heptyl 6-(N-ethylanilino)-6-oxohexanoate?
heptyl 6-(N-ethylanilino)-6-oxohexanoate has a molecular weight of 347.50 g/mol, XLogP of 5.11, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 6-(N-ethylanilino)-6-oxohexanoate is sourced from PubChem (CID 91711017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).