ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate

C27H44N2O3 — CID 123960466

IUPACethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate
SMILESCCOC(=O)CCCCC=CCCCCCCCCCNC(=O)NCCc1ccccc1
InChIInChI=1S/C27H44N2O3/c1-2-32-26(30)21-17-12-10-8-6-4-3-5-7-9-11-13-18-23-28-27(31)29-24-22-25-19-15-14-16-20-25/h6,8,14-16,19-20H,2-5,7,9-13,17-18,21-24H2,1H3,(H2,28,29,31)
InChIKeyXESGTYPIDHNLNS-UHFFFAOYSA-N
MW444.66 g/mol
LogP6.33
Rot. Bonds19

About ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate

ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate (PubChem CID 123960466) has the molecular formula C27H44N2O3 and a molecular weight of 444.66 g/mol. Its IUPAC name is ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate.

Molecular Properties

Compound Nameethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate
PubChem CID123960466
Molecular FormulaC27H44N2O3
Molecular Weight444.66 g/mol
Exact Mass444.34
IUPAC Nameethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate
SMILESCCOC(=O)CCCCC=CCCCCCCCCCNC(=O)NCCc1ccccc1
InChIInChI=1S/C27H44N2O3/c1-2-32-26(30)21-17-12-10-8-6-4-3-5-7-9-11-13-18-23-28-27(31)29-24-22-25-19-15-14-16-20-25/h6,8,14-16,19-20H,2-5,7,9-13,17-18,21-24H2,1H3,(H2,28,29,31)
InChIKeyXESGTYPIDHNLNS-UHFFFAOYSA-N
XLogP6.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 102272083
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ethyl 6-[(2-phenylacetyl)amino]hexanoate
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ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
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ethyl (E)-7-phenylhept-6-enoate
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methyl 8-oxo-8-(2-phenylethylamino)octanoate
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ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate?
The IUPAC name of ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate (CID 123960466) is ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate.
What is the SMILES notation for ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate?
The canonical SMILES for ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate is CCOC(=O)CCCCC=CCCCCCCCCCNC(=O)NCCc1ccccc1.
What is the InChIKey of ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate?
The InChIKey is XESGTYPIDHNLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O3/c1-2-32-26(30)21-17-12-10-8-6-4-3-5-7-9-11-13-18-23-28-27(31)29-24-22-25-19-15-14-16-20-25/h6,8,14-16,19-20H,2-5,7,9-13,17-18,21-24H2,1H3,(H2,28,29,31).
What are the key properties of ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate?
ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate has a molecular weight of 444.66 g/mol, XLogP of 6.33, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-(2-phenylethylcarbamoylamino)hexadec-6-enoate is sourced from PubChem (CID 123960466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).