(E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide

C25H47N3O3 — CID 101285841

IUPAC(E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide
SMILESC/C=C/CCCCC(=O)NCCCN(CCCNC(=O)CCCC/C=C/C)CC(C)O
InChIInChI=1S/C25H47N3O3/c1-4-6-8-10-12-16-24(30)26-18-14-20-28(22-23(3)29)21-15-19-27-25(31)17-13-11-9-7-5-2/h4-7,23,29H,8-22H2,1-3H3,(H,26,30)(H,27,31)/b6-4+,7-5+
InChIKeyFEXZJCOBLLFKGG-YDFGWWAZSA-N
MW437.67 g/mol
LogP3.95
Rot. Bonds20

About (E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide

(E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide (PubChem CID 101285841) has the molecular formula C25H47N3O3 and a molecular weight of 437.67 g/mol. Its IUPAC name is (E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide
PubChem CID101285841
Molecular FormulaC25H47N3O3
Molecular Weight437.67 g/mol
Exact Mass437.36
IUPAC Name(E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide
SMILESC/C=C/CCCCC(=O)NCCCN(CCCNC(=O)CCCC/C=C/C)CC(C)O
InChIInChI=1S/C25H47N3O3/c1-4-6-8-10-12-16-24(30)26-18-14-20-28(22-23(3)29)21-15-19-27-25(31)17-13-11-9-7-5-2/h4-7,23,29H,8-22H2,1-3H3,(H,26,30)(H,27,31)/b6-4+,7-5+
InChIKeyFEXZJCOBLLFKGG-YDFGWWAZSA-N
XLogP3.95
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
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

2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid
CID 101286155
N,N'-bis[(E)-dec-8-enyl]hexanediamide
CID 101279972
N,N'-bis[(E)-undec-9-enyl]hexanediamide
CID 101279982
(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-7-enoyl]amino]propyl]amino]propan-2-yl]non-7-enamide
CID 101285828
(E)-N-[2-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
CID 101285722
2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid
CID 101286449
(Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide
CID 155083872
N,N'-bis(2-hydroxypropyl)octadec-9-enediamide
CID 76514668
5-bromo-N-[(E)-pent-3-enyl]pentanamide
CID 107910578
(E)-N-[1-[ethyl-[2-[[(E)-oct-6-enoyl]amino]propyl]amino]propan-2-yl]oct-6-enamide
CID 102116556
6-hydroxy-7-[4-[[2-hydroxy-3-[[3-[[(E)-octadec-9-enyl]amino]-3-oxopropyl]amino]propyl]-tetradecylamino]butyl-tetradecylamino]-N-[(E)-octadec-9-enyl]heptanamide
CID 160647766
N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide
CID 154225120

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide?
The IUPAC name of (E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide (CID 101285841) is (E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide.
What is the SMILES notation for (E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide?
The canonical SMILES for (E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide is C/C=C/CCCCC(=O)NCCCN(CCCNC(=O)CCCC/C=C/C)CC(C)O.
What is the InChIKey of (E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide?
The InChIKey is FEXZJCOBLLFKGG-YDFGWWAZSA-N. The full InChI is InChI=1S/C25H47N3O3/c1-4-6-8-10-12-16-24(30)26-18-14-20-28(22-23(3)29)21-15-19-27-25(31)17-13-11-9-7-5-2/h4-7,23,29H,8-22H2,1-3H3,(H,26,30)(H,27,31)/b6-4+,7-5+.
What are the key properties of (E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide?
(E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide has a molecular weight of 437.67 g/mol, XLogP of 3.95, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide is sourced from PubChem (CID 101285841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).