N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide

C42H80N2O2 — CID 87333364

IUPACN-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)NCCNC(=O)C=CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)43-39-40-44-42(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34,39-40H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyXUGXADSBNUUHCQ-UHFFFAOYSA-N
MW645.11 g/mol
LogP12.85
Rot. Bonds37

About N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide

N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide (PubChem CID 87333364) has the molecular formula C42H80N2O2 and a molecular weight of 645.11 g/mol. Its IUPAC name is N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide.

Molecular Properties

Compound NameN-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
PubChem CID87333364
Molecular FormulaC42H80N2O2
Molecular Weight645.11 g/mol
Exact Mass644.62
IUPAC NameN-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)NCCNC(=O)C=CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)43-39-40-44-42(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34,39-40H2,1-2H3,(H,43,45)(H,44,46)
InChIKeyXUGXADSBNUUHCQ-UHFFFAOYSA-N
XLogP12.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.11
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E)-N-butyldec-2-enamide
CID 160628271
N-(2-sulfanylethyl)dec-2-enamide
CID 88633886
3-[[(E)-oct-2-enoyl]amino]propanoic acid
CID 101276344
N-[2-(diethylamino)ethyl]dec-2-enamide
CID 123705769
2-[[(E)-hexadec-2-enoyl]amino]acetic acid
CID 139292150
2-(dodec-2-enoylamino)acetic acid
CID 75296754
4-[[(E)-dodec-2-enoyl]amino]butane-1-sulfonic acid
CID 101284524
(E)-N-[3-(diethylamino)propyl]dec-2-enamide
CID 86694810
(E)-N-[3-[methyl-[3-[[(E)-oct-2-enoyl]amino]propyl]amino]propyl]oct-2-enamide
CID 102116540
(Z)-N-(2-methylpropyl)dec-2-enamide
CID 140519128
3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid
CID 101283798
(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487

Frequently Asked Questions

What is the IUPAC name of N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide?
The IUPAC name of N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide (CID 87333364) is N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide.
What is the SMILES notation for N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide?
The canonical SMILES for N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide is CCCCCCCCCCCCCCCCCC=CC(=O)NCCNC(=O)C=CCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide?
The InChIKey is XUGXADSBNUUHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)43-39-40-44-42(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38H,3-34,39-40H2,1-2H3,(H,43,45)(H,44,46).
What are the key properties of N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide?
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide has a molecular weight of 645.11 g/mol, XLogP of 12.85, 37 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide is sourced from PubChem (CID 87333364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).