(E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide

C27H49N3O3 — CID 102117758

IUPAC(E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide
SMILESCCCCC/C=C/CC(=O)NCCCN(CCCNC(=O)C/C=C/CCCCC)CC1CO1
InChIInChI=1S/C27H49N3O3/c1-3-5-7-9-11-13-17-26(31)28-19-15-21-30(23-25-24-33-25)22-16-20-29-27(32)18-14-12-10-8-6-4-2/h11-14,25H,3-10,15-24H2,1-2H3,(H,28,31)(H,29,32)/b13-11+,14-12+
InChIKeyGUTNACPGOZUWID-PHEQNACWSA-N
MW463.71 g/mol
LogP4.75
Rot. Bonds22

About (E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide

(E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide (PubChem CID 102117758) has the molecular formula C27H49N3O3 and a molecular weight of 463.71 g/mol. Its IUPAC name is (E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide.

Molecular Properties

Compound Name(E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide
PubChem CID102117758
Molecular FormulaC27H49N3O3
Molecular Weight463.71 g/mol
Exact Mass463.38
IUPAC Name(E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide
SMILESCCCCC/C=C/CC(=O)NCCCN(CCCNC(=O)C/C=C/CCCCC)CC1CO1
InChIInChI=1S/C27H49N3O3/c1-3-5-7-9-11-13-17-26(31)28-19-15-21-30(23-25-24-33-25)22-16-20-29-27(32)18-14-12-10-8-6-4-2/h11-14,25H,3-10,15-24H2,1-2H3,(H,28,31)(H,29,32)/b13-11+,14-12+
InChIKeyGUTNACPGOZUWID-PHEQNACWSA-N
XLogP4.75
TPSA73.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.71
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide with MolForge

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Related Compounds

(E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide
CID 102117725
(E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
CID 101285699
(E)-N-[(dimethylamino)methyl]non-3-enamide
CID 102117783
(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-3-enoyl]amino]propyl]amino]propan-2-yl]non-3-enamide
CID 101285824
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
4-bromo-N-octadec-9-enylbutanamide
CID 175604504
(E)-N,N-bis(oxiran-2-ylmethyl)dec-2-enamide
CID 88736405
(E)-N-[2-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
CID 101285722
2-bromo-N-[(E)-octadec-9-enyl]acetamide
CID 25125277
N-tetradecyloctadec-9-enamide
CID 90860718
N-hexyloctadec-9-enamide
CID 57210632
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide?
The IUPAC name of (E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide (CID 102117758) is (E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide.
What is the SMILES notation for (E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide?
The canonical SMILES for (E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide is CCCCC/C=C/CC(=O)NCCCN(CCCNC(=O)C/C=C/CCCCC)CC1CO1.
What is the InChIKey of (E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide?
The InChIKey is GUTNACPGOZUWID-PHEQNACWSA-N. The full InChI is InChI=1S/C27H49N3O3/c1-3-5-7-9-11-13-17-26(31)28-19-15-21-30(23-25-24-33-25)22-16-20-29-27(32)18-14-12-10-8-6-4-2/h11-14,25H,3-10,15-24H2,1-2H3,(H,28,31)(H,29,32)/b13-11+,14-12+.
What are the key properties of (E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide?
(E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide has a molecular weight of 463.71 g/mol, XLogP of 4.75, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide is sourced from PubChem (CID 102117758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).