N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide

C48H91N3O2 — CID 169291341

IUPACN-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(C(CCCCCCCC)CCCCCCCC)C(C(=O)NC1=CCCCC1)C1CCN(CC)CC1
InChIInChI=1S/C48H91N3O2/c1-5-9-12-15-18-19-20-21-22-23-24-27-33-38-46(52)51(45(36-31-25-16-13-10-6-2)37-32-26-17-14-11-7-3)47(43-39-41-50(8-4)42-40-43)48(53)49-44-34-29-28-30-35-44/h34,43,45,47H,5-33,35-42H2,1-4H3,(H,49,53)
InChIKeyAGAWCCUQOUXNBP-UHFFFAOYSA-N
MW742.27 g/mol
LogP13.84
Rot. Bonds34

About N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide

N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide (PubChem CID 169291341) has the molecular formula C48H91N3O2 and a molecular weight of 742.27 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide
PubChem CID169291341
Molecular FormulaC48H91N3O2
Molecular Weight742.27 g/mol
Exact Mass741.71
IUPAC NameN-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(C(CCCCCCCC)CCCCCCCC)C(C(=O)NC1=CCCCC1)C1CCN(CC)CC1
InChIInChI=1S/C48H91N3O2/c1-5-9-12-15-18-19-20-21-22-23-24-27-33-38-46(52)51(45(36-31-25-16-13-10-6-2)37-32-26-17-14-11-7-3)47(43-39-41-50(8-4)42-40-43)48(53)49-44-34-29-28-30-35-44/h34,43,45,47H,5-33,35-42H2,1-4H3,(H,49,53)
InChIKeyAGAWCCUQOUXNBP-UHFFFAOYSA-N
XLogP13.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.27
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N1-(2-(cyclohex-1-en-1-yl)ethyl)-N2-((1-isopropylpiperidin-4-yl)methyl)oxalamide
CID 16886602
N-[2-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-4-methylpent-1-en-3-yl]-5-ethyl-1-methylpiperidine-2-carboxamide
CID 68216208
(2S,3R)-3-(3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carbonyl)-5-methyl-2-propylhexanamide
CID 69977283
1-butan-2-yl-N-[1-[[(E)-2,5-dimethyl-6-oxohept-3-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide
CID 123789006
trimethyl-[6-[[(Z)-9-methylheptadec-11-enyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
CID 134226212
(Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide
CID 169234877
N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide
CID 169291329
(9Z,12Z)-N-[3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide
CID 170098624
(9Z,12Z)-N-[3-ethyl-1-(octadecylamino)-1-oxoheptan-2-yl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide
CID 170098628
(9Z,12Z)-N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadeca-9,12-dienamide
CID 170098657
(9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide
CID 170098660
(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide
CID 170098661

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide?
The IUPAC name of N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide (CID 169291341) is N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide?
The canonical SMILES for N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide is CCCCCCCCCCCCCCCC(=O)N(C(CCCCCCCC)CCCCCCCC)C(C(=O)NC1=CCCCC1)C1CCN(CC)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide?
The InChIKey is AGAWCCUQOUXNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91N3O2/c1-5-9-12-15-18-19-20-21-22-23-24-27-33-38-46(52)51(45(36-31-25-16-13-10-6-2)37-32-26-17-14-11-7-3)47(43-39-41-50(8-4)42-40-43)48(53)49-44-34-29-28-30-35-44/h34,43,45,47H,5-33,35-42H2,1-4H3,(H,49,53).
What are the key properties of N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide?
N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide has a molecular weight of 742.27 g/mol, XLogP of 13.84, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadecanamide is sourced from PubChem (CID 169291341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).