undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate

C21H30BrNO3 — CID 6425548

IUPACundec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate
SMILESC=CCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C21H30BrNO3/c1-3-4-5-6-7-8-9-10-13-16-26-21(25)17(2)23-20(24)18-14-11-12-15-19(18)22/h3,11-12,14-15,17H,1,4-10,13,16H2,2H3,(H,23,24)
InChIKeyNNDYEGALJATJGB-UHFFFAOYSA-N
MW424.38 g/mol
LogP5.42
Rot. Bonds13

About undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate

undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate (PubChem CID 6425548) has the molecular formula C21H30BrNO3 and a molecular weight of 424.38 g/mol. Its IUPAC name is undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameundec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate
PubChem CID6425548
Molecular FormulaC21H30BrNO3
Molecular Weight424.38 g/mol
Exact Mass423.14
IUPAC Nameundec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate
SMILESC=CCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C21H30BrNO3/c1-3-4-5-6-7-8-9-10-13-16-26-21(25)17(2)23-20(24)18-14-11-12-15-19(18)22/h3,11-12,14-15,17H,1,4-10,13,16H2,2H3,(H,23,24)
InChIKeyNNDYEGALJATJGB-UHFFFAOYSA-N
XLogP5.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 55.42
H-Bond Donors ≤ 51
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

undec-10-enyl 2-[(2-fluorobenzoyl)amino]propanoate
CID 6424547
hexadecyl 2-[(2-bromobenzoyl)amino]propanoate
CID 6425550
undec-10-enyl 2-(furan-2-carbonylamino)propanoate
CID 6423003
octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20837400
heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20836974
undec-10-enyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837026
undec-10-enyl 2-(2-methylpropoxycarbonylamino)propanoate
CID 6423188
dec-9-enyl N-(1-phenylethyl)carbamate
CID 596192
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167
4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 91716474
oct-7-enyl 2-methylpropanoate
CID 87633860
2-fluoro-N-[(2S)-non-8-en-2-yl]benzamide
CID 151103290

Frequently Asked Questions

What is the IUPAC name of undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate?
The IUPAC name of undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate (CID 6425548) is undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate.
What is the SMILES notation for undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate?
The canonical SMILES for undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate is C=CCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Br.
What is the InChIKey of undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate?
The InChIKey is NNDYEGALJATJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrNO3/c1-3-4-5-6-7-8-9-10-13-16-26-21(25)17(2)23-20(24)18-14-11-12-15-19(18)22/h3,11-12,14-15,17H,1,4-10,13,16H2,2H3,(H,23,24).
What are the key properties of undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate?
undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate has a molecular weight of 424.38 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 6425548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).