(E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide

C25H47N3O3 — CID 101285730

IUPAC(E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide
SMILESCCC/C=C/CCCC(=O)NCCN(CCCO)CCNC(=O)CCC/C=C/CCC
InChIInChI=1S/C25H47N3O3/c1-3-5-7-9-11-13-16-24(30)26-18-21-28(20-15-23-29)22-19-27-25(31)17-14-12-10-8-6-4-2/h7-10,29H,3-6,11-23H2,1-2H3,(H,26,30)(H,27,31)/b9-7+,10-8+
InChIKeyIKUCPSBAKVKTRB-FIFLTTCUSA-N
MW437.67 g/mol
LogP3.96
Rot. Bonds21

About (E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide

(E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide (PubChem CID 101285730) has the molecular formula C25H47N3O3 and a molecular weight of 437.67 g/mol. Its IUPAC name is (E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide
PubChem CID101285730
Molecular FormulaC25H47N3O3
Molecular Weight437.67 g/mol
Exact Mass437.36
IUPAC Name(E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide
SMILESCCC/C=C/CCCC(=O)NCCN(CCCO)CCNC(=O)CCC/C=C/CCC
InChIInChI=1S/C25H47N3O3/c1-3-5-7-9-11-13-16-24(30)26-18-21-28(20-15-23-29)22-19-27-25(31)17-14-12-10-8-6-4-2/h7-10,29H,3-6,11-23H2,1-2H3,(H,26,30)(H,27,31)/b9-7+,10-8+
InChIKeyIKUCPSBAKVKTRB-FIFLTTCUSA-N
XLogP3.96
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.67
LogP ≤ 53.96
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-[2-[ethyl(9-hydroxynonyl)amino]ethyl]oct-4-enamide
CID 101274880
(E)-N-[2-[2-hydroxyethyl(octyl)amino]ethyl]oct-4-enamide
CID 102117853
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
(E)-N-[2-[2-hydroxyethyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
CID 101285699
(E)-N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]octadec-9-enamide
CID 6437128
12-[3-hydroxypropyl-[12-(nonylamino)-12-oxododecyl]amino]-N-nonyldodecanamide
CID 142490959
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
(E)-N-[2-(dimethylamino)ethyl]oct-4-enamide
CID 102117814
N,N'-bis[(E)-undec-7-enyl]hexanediamide
CID 101279980
(5Z,9Z)-N-(2-hydroxyethyl)icosa-5,9-dienamide
CID 171390761
sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate
CID 57356269

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide?
The IUPAC name of (E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide (CID 101285730) is (E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide.
What is the SMILES notation for (E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide?
The canonical SMILES for (E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide is CCC/C=C/CCCC(=O)NCCN(CCCO)CCNC(=O)CCC/C=C/CCC.
What is the InChIKey of (E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide?
The InChIKey is IKUCPSBAKVKTRB-FIFLTTCUSA-N. The full InChI is InChI=1S/C25H47N3O3/c1-3-5-7-9-11-13-16-24(30)26-18-21-28(20-15-23-29)22-19-27-25(31)17-14-12-10-8-6-4-2/h7-10,29H,3-6,11-23H2,1-2H3,(H,26,30)(H,27,31)/b9-7+,10-8+.
What are the key properties of (E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide?
(E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide has a molecular weight of 437.67 g/mol, XLogP of 3.96, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide is sourced from PubChem (CID 101285730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).