N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide

C20H38N2O2 — CID 123993358

IUPACN-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide
SMILESCCCCC[C@H]1O[C@H]1CC=CCCCCCCCC(=O)NCCN
InChIInChI=1S/C20H38N2O2/c1-2-3-10-13-18-19(24-18)14-11-8-6-4-5-7-9-12-15-20(23)22-17-16-21/h8,11,18-19H,2-7,9-10,12-17,21H2,1H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyWVTXBLJLKAXCHD-MOPGFXCFSA-N
MW338.54 g/mol
LogP4.09
Rot. Bonds16

About N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide

N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide (PubChem CID 123993358) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide
PubChem CID123993358
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC NameN-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide
SMILESCCCCC[C@H]1O[C@H]1CC=CCCCCCCCC(=O)NCCN
InChIInChI=1S/C20H38N2O2/c1-2-3-10-13-18-19(24-18)14-11-8-6-4-5-7-9-12-15-20(23)22-17-16-21/h8,11,18-19H,2-7,9-10,12-17,21H2,1H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyWVTXBLJLKAXCHD-MOPGFXCFSA-N
XLogP4.09
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide
CID 87986994
dimethyl-bis[2-[[(E)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]amino]ethyl]azanium
CID 10169659
N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide
CID 87307707
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 88567199
(Z)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadec-9-enamide
CID 20836285
ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
CID 163075251
ethyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 163075252
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid
CID 87187815
N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid
CID 174758491

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide?
The IUPAC name of N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide (CID 123993358) is N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide.
What is the SMILES notation for N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide?
The canonical SMILES for N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide is CCCCC[C@H]1O[C@H]1CC=CCCCCCCCC(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide?
The InChIKey is WVTXBLJLKAXCHD-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H38N2O2/c1-2-3-10-13-18-19(24-18)14-11-8-6-4-5-7-9-12-15-20(23)22-17-16-21/h8,11,18-19H,2-7,9-10,12-17,21H2,1H3,(H,22,23)/t18-,19+/m1/s1.
What are the key properties of N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide?
N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide has a molecular weight of 338.54 g/mol, XLogP of 4.09, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide is sourced from PubChem (CID 123993358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).