N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide

C20H36N2O3 — CID 87986994

IUPACN-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide
SMILESCCCCCC1OC1CC=CCCCCCCCC(=O)NCC(N)=O
InChIInChI=1S/C20H36N2O3/c1-2-3-10-13-17-18(25-17)14-11-8-6-4-5-7-9-12-15-20(24)22-16-19(21)23/h8,11,17-18H,2-7,9-10,12-16H2,1H3,(H2,21,23)(H,22,24)
InChIKeyUQCRAQNCRSAZMU-UHFFFAOYSA-N
MW352.52 g/mol
LogP3.61
Rot. Bonds16

About N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide

N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide (PubChem CID 87986994) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide
PubChem CID87986994
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC NameN-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide
SMILESCCCCCC1OC1CC=CCCCCCCCC(=O)NCC(N)=O
InChIInChI=1S/C20H36N2O3/c1-2-3-10-13-17-18(25-17)14-11-8-6-4-5-7-9-12-15-20(24)22-16-19(21)23/h8,11,17-18H,2-7,9-10,12-16H2,1H3,(H2,21,23)(H,22,24)
InChIKeyUQCRAQNCRSAZMU-UHFFFAOYSA-N
XLogP3.61
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.61
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'}

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Related Compounds

N-(2-aminoethyl)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enamide
CID 123993358
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
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
8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
CID 140991334
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate
CID 157004660

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide (CID 87986994) is N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide is CCCCCC1OC1CC=CCCCCCCCC(=O)NCC(N)=O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide?
The InChIKey is UQCRAQNCRSAZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-2-3-10-13-17-18(25-17)14-11-8-6-4-5-7-9-12-15-20(24)22-16-19(21)23/h8,11,17-18H,2-7,9-10,12-16H2,1H3,(H2,21,23)(H,22,24).
What are the key properties of N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide?
N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide has a molecular weight of 352.52 g/mol, XLogP of 3.61, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide is sourced from PubChem (CID 87986994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).