(Z)-N-(1-phenylethyl)icos-11-en-2-ynamide

C28H43NO — CID 70506043

IUPAC(Z)-N-(1-phenylethyl)icos-11-en-2-ynamide
SMILESCCCCCCCC/C=C\CCCCCCCC#CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C28H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(30)29-26(2)27-23-20-19-21-24-27/h10-11,19-21,23-24,26H,3-9,12-18H2,1-2H3,(H,29,30)/b11-10-
InChIKeyKSXWLKODAJGILV-KHPPLWFESA-N
MW409.66 g/mol
LogP7.90
Rot. Bonds16

About (Z)-N-(1-phenylethyl)icos-11-en-2-ynamide

(Z)-N-(1-phenylethyl)icos-11-en-2-ynamide (PubChem CID 70506043) has the molecular formula C28H43NO and a molecular weight of 409.66 g/mol. Its IUPAC name is (Z)-N-(1-phenylethyl)icos-11-en-2-ynamide.

Molecular Properties

Compound Name(Z)-N-(1-phenylethyl)icos-11-en-2-ynamide
PubChem CID70506043
Molecular FormulaC28H43NO
Molecular Weight409.66 g/mol
Exact Mass409.33
IUPAC Name(Z)-N-(1-phenylethyl)icos-11-en-2-ynamide
SMILESCCCCCCCC/C=C\CCCCCCCC#CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C28H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(30)29-26(2)27-23-20-19-21-24-27/h10-11,19-21,23-24,26H,3-9,12-18H2,1-2H3,(H,29,30)/b11-10-
InChIKeyKSXWLKODAJGILV-KHPPLWFESA-N
XLogP7.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-diphenylpropan-2-yl)icos-7-en-2-ynamide
CID 54169500
N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide
CID 54531392
(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
2,3,4,5,6-pentachlorophenol;(9Z,12Z)-N-(1-phenylethyl)octadeca-9,12-dienamide
CID 90344392
N-octyl-N'-[(1R)-1-phenylethyl]oxamide
CID 124544737
[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate
CID 24894063
1-(2,5-dihydroxypyrrol-1-yl)octadec-7-en-2-yn-1-one
CID 54411756
22-[[(1S)-1-phenylethyl]carbamoyloxy]docosa-10,12-diynyl N-[(1S)-1-phenylethyl]carbamate
CID 100958213
(Z)-1-(ethenylamino)-1-phenylnonadec-10-en-2-one
CID 170312674
2-pentyl-N,N'-bis(1-phenylethyl)propanediamide
CID 4295925
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1-phenylethyl)icos-11-en-2-ynamide?
The IUPAC name of (Z)-N-(1-phenylethyl)icos-11-en-2-ynamide (CID 70506043) is (Z)-N-(1-phenylethyl)icos-11-en-2-ynamide.
What is the SMILES notation for (Z)-N-(1-phenylethyl)icos-11-en-2-ynamide?
The canonical SMILES for (Z)-N-(1-phenylethyl)icos-11-en-2-ynamide is CCCCCCCC/C=C\CCCCCCCC#CC(=O)NC(C)c1ccccc1.
What is the InChIKey of (Z)-N-(1-phenylethyl)icos-11-en-2-ynamide?
The InChIKey is KSXWLKODAJGILV-KHPPLWFESA-N. The full InChI is InChI=1S/C28H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(30)29-26(2)27-23-20-19-21-24-27/h10-11,19-21,23-24,26H,3-9,12-18H2,1-2H3,(H,29,30)/b11-10-.
What are the key properties of (Z)-N-(1-phenylethyl)icos-11-en-2-ynamide?
(Z)-N-(1-phenylethyl)icos-11-en-2-ynamide has a molecular weight of 409.66 g/mol, XLogP of 7.90, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1-phenylethyl)icos-11-en-2-ynamide is sourced from PubChem (CID 70506043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).