ethyl 3-anilinodec-2-enoate

C18H27NO2 — CID 68860790

IUPACethyl 3-anilinodec-2-enoate
SMILESCCCCCCCC(=CC(=O)OCC)Nc1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-5-6-7-9-14-17(15-18(20)21-4-2)19-16-12-10-8-11-13-16/h8,10-13,15,19H,3-7,9,14H2,1-2H3
InChIKeyQBGFMRCYIAQYCF-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.91
Rot. Bonds10

About ethyl 3-anilinodec-2-enoate

ethyl 3-anilinodec-2-enoate (PubChem CID 68860790) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 3-anilinodec-2-enoate.

Molecular Properties

Compound Nameethyl 3-anilinodec-2-enoate
PubChem CID68860790
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 3-anilinodec-2-enoate
SMILESCCCCCCCC(=CC(=O)OCC)Nc1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-5-6-7-9-14-17(15-18(20)21-4-2)19-16-12-10-8-11-13-16/h8,10-13,15,19H,3-7,9,14H2,1-2H3
InChIKeyQBGFMRCYIAQYCF-UHFFFAOYSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-anilino-5-phenylpent-2-enoate
CID 174917860
(E)-4-anilino-1,1,1-trifluoronon-3-en-2-one
CID 102162222
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
formamide;N-phenylheptanamide
CID 143464966
5-oxo-N-phenylheptadecanamide
CID 3308902
1-(octanoylamino)-3-phenylurea
CID 5130887
ethyl 3-decyltridec-2-enoate
CID 170650468
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
dodecyl N-phenylcarbamate
CID 521818

Frequently Asked Questions

What is the IUPAC name of ethyl 3-anilinodec-2-enoate?
The IUPAC name of ethyl 3-anilinodec-2-enoate (CID 68860790) is ethyl 3-anilinodec-2-enoate.
What is the SMILES notation for ethyl 3-anilinodec-2-enoate?
The canonical SMILES for ethyl 3-anilinodec-2-enoate is CCCCCCCC(=CC(=O)OCC)Nc1ccccc1.
What is the InChIKey of ethyl 3-anilinodec-2-enoate?
The InChIKey is QBGFMRCYIAQYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-5-6-7-9-14-17(15-18(20)21-4-2)19-16-12-10-8-11-13-16/h8,10-13,15,19H,3-7,9,14H2,1-2H3.
What are the key properties of ethyl 3-anilinodec-2-enoate?
ethyl 3-anilinodec-2-enoate has a molecular weight of 289.42 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anilinodec-2-enoate is sourced from PubChem (CID 68860790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).