(E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide

C25H45N3O3 — CID 102117725

IUPAC(E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide
SMILESCC/C=C/CCCCC(=O)NCCN(CCNC(=O)CCCC/C=C/CC)CC1CO1
InChIInChI=1S/C25H45N3O3/c1-3-5-7-9-11-13-15-24(29)26-17-19-28(21-23-22-31-23)20-18-27-25(30)16-14-12-10-8-6-4-2/h5-8,23H,3-4,9-22H2,1-2H3,(H,26,29)(H,27,30)/b7-5+,8-6+
InChIKeyGPUZBRHAKGQQTL-KQQUZDAGSA-N
MW435.65 g/mol
LogP3.97
Rot. Bonds20

About (E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide

(E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide (PubChem CID 102117725) has the molecular formula C25H45N3O3 and a molecular weight of 435.65 g/mol. Its IUPAC name is (E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide
PubChem CID102117725
Molecular FormulaC25H45N3O3
Molecular Weight435.65 g/mol
Exact Mass435.35
IUPAC Name(E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide
SMILESCC/C=C/CCCCC(=O)NCCN(CCNC(=O)CCCC/C=C/CC)CC1CO1
InChIInChI=1S/C25H45N3O3/c1-3-5-7-9-11-13-15-24(29)26-17-19-28(21-23-22-31-23)20-18-27-25(30)16-14-12-10-8-6-4-2/h5-8,23H,3-4,9-22H2,1-2H3,(H,26,29)(H,27,30)/b7-5+,8-6+
InChIKeyGPUZBRHAKGQQTL-KQQUZDAGSA-N
XLogP3.97
TPSA73.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.65
LogP ≤ 53.97
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-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide with MolForge

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Related Compounds

(E)-N-[3-[3-[[(E)-non-3-enoyl]amino]propyl-(oxiran-2-ylmethyl)amino]propyl]non-3-enamide
CID 102117758
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
(9Z,12Z,15Z)-N-[3-(dimethylamino)propyl]octadeca-9,12,15-trienamide
CID 155472776
oxiran-2-ylmethyl (E)-non-6-enoate
CID 102240268
(E)-N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]octadec-9-enamide
CID 6437128
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid
CID 101286449
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
(E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide
CID 101285730
N-hexyloctadec-9-enamide
CID 57210632

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide?
The IUPAC name of (E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide (CID 102117725) is (E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide.
What is the SMILES notation for (E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide?
The canonical SMILES for (E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide is CC/C=C/CCCCC(=O)NCCN(CCNC(=O)CCCC/C=C/CC)CC1CO1.
What is the InChIKey of (E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide?
The InChIKey is GPUZBRHAKGQQTL-KQQUZDAGSA-N. The full InChI is InChI=1S/C25H45N3O3/c1-3-5-7-9-11-13-15-24(29)26-17-19-28(21-23-22-31-23)20-18-27-25(30)16-14-12-10-8-6-4-2/h5-8,23H,3-4,9-22H2,1-2H3,(H,26,29)(H,27,30)/b7-5+,8-6+.
What are the key properties of (E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide?
(E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide has a molecular weight of 435.65 g/mol, XLogP of 3.97, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-[[(E)-non-6-enoyl]amino]ethyl-(oxiran-2-ylmethyl)amino]ethyl]non-6-enamide is sourced from PubChem (CID 102117725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).