(E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide

C25H47N3O3 — CID 101285844

IUPAC(E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide
SMILESCCCC/C=C/CC(=O)NC(C)CN(CC(C)O)CC(C)NC(=O)C/C=C/CCCC
InChIInChI=1S/C25H47N3O3/c1-6-8-10-12-14-16-24(30)26-21(3)18-28(20-23(5)29)19-22(4)27-25(31)17-15-13-11-9-7-2/h12-15,21-23,29H,6-11,16-20H2,1-5H3,(H,26,30)(H,27,31)/b14-12+,15-13+
InChIKeyPZVIKMSQABJBOO-QUMQEAAQSA-N
MW437.67 g/mol
LogP3.95
Rot. Bonds18

About (E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide

(E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide (PubChem CID 101285844) has the molecular formula C25H47N3O3 and a molecular weight of 437.67 g/mol. Its IUPAC name is (E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide
PubChem CID101285844
Molecular FormulaC25H47N3O3
Molecular Weight437.67 g/mol
Exact Mass437.36
IUPAC Name(E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide
SMILESCCCC/C=C/CC(=O)NC(C)CN(CC(C)O)CC(C)NC(=O)C/C=C/CCCC
InChIInChI=1S/C25H47N3O3/c1-6-8-10-12-14-16-24(30)26-21(3)18-28(20-23(5)29)19-22(4)27-25(31)17-15-13-11-9-7-2/h12-15,21-23,29H,6-11,16-20H2,1-5H3,(H,26,30)(H,27,31)/b14-12+,15-13+
InChIKeyPZVIKMSQABJBOO-QUMQEAAQSA-N
XLogP3.95
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.67
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-3-enoyl]amino]propyl]amino]propan-2-yl]non-3-enamide
CID 101285824
(E)-N-[2-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
CID 101285722
(E)-N-[2-[2-hydroxypropyl-[1-[[(E)-non-3-enoyl]amino]propan-2-yl]amino]propyl]non-3-enamide
CID 101285870
(E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide
CID 102116531
N-[1-[ethyl-[2-(octanoylamino)propyl]amino]propan-2-yl]octanamide
CID 102116491
sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
CID 101286171
(E)-N-[1-[ethyl-[2-[[(E)-oct-6-enoyl]amino]propyl]amino]propan-2-yl]oct-6-enamide
CID 102116556
calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate
CID 101286611
(E)-N-[(dimethylamino)methyl]non-3-enamide
CID 102117783
(E)-N-[2-[3-hydroxypropyl-[1-[[(E)-oct-3-enoyl]amino]propan-2-yl]amino]propyl]oct-3-enamide
CID 101285811
N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]octadec-3-enamide
CID 154573065
(E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
CID 101285699

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide?
The IUPAC name of (E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide (CID 101285844) is (E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide.
What is the SMILES notation for (E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide?
The canonical SMILES for (E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide is CCCC/C=C/CC(=O)NC(C)CN(CC(C)O)CC(C)NC(=O)C/C=C/CCCC.
What is the InChIKey of (E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide?
The InChIKey is PZVIKMSQABJBOO-QUMQEAAQSA-N. The full InChI is InChI=1S/C25H47N3O3/c1-6-8-10-12-14-16-24(30)26-21(3)18-28(20-23(5)29)19-22(4)27-25(31)17-15-13-11-9-7-2/h12-15,21-23,29H,6-11,16-20H2,1-5H3,(H,26,30)(H,27,31)/b14-12+,15-13+.
What are the key properties of (E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide?
(E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide has a molecular weight of 437.67 g/mol, XLogP of 3.95, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide is sourced from PubChem (CID 101285844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).