(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide

C25H51N3O — CID 6366527

IUPAC(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCN
InChIInChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h9-10,27H,2-8,11-24,26H2,1H3,(H,28,29)/b10-9+
InChIKeyDHANUYMUYWJXNQ-MDZDMXLPSA-N
MW409.70 g/mol
LogP5.86
Rot. Bonds23

About (E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide

(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide (PubChem CID 6366527) has the molecular formula C25H51N3O and a molecular weight of 409.70 g/mol. Its IUPAC name is (E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide
PubChem CID6366527
Molecular FormulaC25H51N3O
Molecular Weight409.70 g/mol
Exact Mass409.40
IUPAC Name(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCN
InChIInChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h9-10,27H,2-8,11-24,26H2,1H3,(H,28,29)/b10-9+
InChIKeyDHANUYMUYWJXNQ-MDZDMXLPSA-N
XLogP5.86
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
CID 10819608
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
(Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide
CID 149363238
(Z)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadec-9-enamide
CID 20836285
N-hexyloctadec-9-enamide
CID 57210632
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
N-(4-aminobutyl)tetracosanamide
CID 171117181
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(E)-N-pentadecyloctadec-9-enamide
CID 166963229

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide?
The IUPAC name of (E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide (CID 6366527) is (E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide?
The canonical SMILES for (E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCN.
What is the InChIKey of (E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide?
The InChIKey is DHANUYMUYWJXNQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H51N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)28-24-19-23-27-22-18-17-21-26/h9-10,27H,2-8,11-24,26H2,1H3,(H,28,29)/b10-9+.
What are the key properties of (E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide?
(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide has a molecular weight of 409.70 g/mol, XLogP of 5.86, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide is sourced from PubChem (CID 6366527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).