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

C24H46N2O2 — CID 87307707

IUPACN-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide
SMILESCCCCCC1OC1CC=CCCCCCCCC(=O)NCCC(N)CCC
InChIInChI=1S/C24H46N2O2/c1-3-5-12-16-22-23(28-22)17-13-10-8-6-7-9-11-14-18-24(27)26-20-19-21(25)15-4-2/h10,13,21-23H,3-9,11-12,14-20,25H2,1-2H3,(H,26,27)
InChIKeyMXAGYRUQHKYIFI-UHFFFAOYSA-N
MW394.64 g/mol
LogP5.64
Rot. Bonds19

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

N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide (PubChem CID 87307707) has the molecular formula C24H46N2O2 and a molecular weight of 394.64 g/mol. Its IUPAC name is N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide.

Molecular Properties

Compound NameN-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide
PubChem CID87307707
Molecular FormulaC24H46N2O2
Molecular Weight394.64 g/mol
Exact Mass394.36
IUPAC NameN-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide
SMILESCCCCCC1OC1CC=CCCCCCCCC(=O)NCCC(N)CCC
InChIInChI=1S/C24H46N2O2/c1-3-5-12-16-22-23(28-22)17-13-10-8-6-7-9-11-14-18-24(27)26-20-19-21(25)15-4-2/h10,13,21-23H,3-9,11-12,14-20,25H2,1-2H3,(H,26,27)
InChIKeyMXAGYRUQHKYIFI-UHFFFAOYSA-N
XLogP5.64
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 55.64
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
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-aminopentyl)octadec-9-enamide
CID 173307598
(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
[(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-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide?
The IUPAC name of N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide (CID 87307707) is N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide.
What is the SMILES notation for N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide?
The canonical SMILES for N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide is CCCCCC1OC1CC=CCCCCCCCC(=O)NCCC(N)CCC.
What is the InChIKey of N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide?
The InChIKey is MXAGYRUQHKYIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O2/c1-3-5-12-16-22-23(28-22)17-13-10-8-6-7-9-11-14-18-24(27)26-20-19-21(25)15-4-2/h10,13,21-23H,3-9,11-12,14-20,25H2,1-2H3,(H,26,27).
What are the key properties of N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide?
N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide has a molecular weight of 394.64 g/mol, XLogP of 5.64, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminohexyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide is sourced from PubChem (CID 87307707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).