N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide

C33H63N3O — CID 169291329

IUPACN-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide
SMILESCCCCCCCCC(CCCCCCCC)N(C)C(C(=O)NC1=CCCCC1)C1CCN(CC)CC1
InChIInChI=1S/C33H63N3O/c1-5-8-10-12-14-19-23-31(24-20-15-13-11-9-6-2)35(4)32(29-25-27-36(7-3)28-26-29)33(37)34-30-21-17-16-18-22-30/h21,29,31-32H,5-20,22-28H2,1-4H3,(H,34,37)
InChIKeyAHWMHJKBBBXWJI-UHFFFAOYSA-N
MW517.89 g/mol
LogP8.46
Rot. Bonds20

About N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide

N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide (PubChem CID 169291329) has the molecular formula C33H63N3O and a molecular weight of 517.89 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide
PubChem CID169291329
Molecular FormulaC33H63N3O
Molecular Weight517.89 g/mol
Exact Mass517.50
IUPAC NameN-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide
SMILESCCCCCCCCC(CCCCCCCC)N(C)C(C(=O)NC1=CCCCC1)C1CCN(CC)CC1
InChIInChI=1S/C33H63N3O/c1-5-8-10-12-14-19-23-31(24-20-15-13-11-9-6-2)35(4)32(29-25-27-36(7-3)28-26-29)33(37)34-30-21-17-16-18-22-30/h21,29,31-32H,5-20,22-28H2,1-4H3,(H,34,37)
InChIKeyAHWMHJKBBBXWJI-UHFFFAOYSA-N
XLogP8.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 58.46
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

N-(2-(cyclohex-1-en-1-ylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl)-N-(heptadecan-9-yl)palmitamide
CID 169291341
2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide
CID 89209971
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
4-(4-Methylpiperazin-1-yl)cyclohex-3-ene-1-carboxamide
CID 166774536
(Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide
CID 169234877
(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
(Z)-N-[2-(cycloheptylamino)-2-oxo-1-piperidin-4-ylethyl]-N-heptadecan-9-yloctadec-9-enamide
CID 176201363
(Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-ylhexadec-9-enamide
CID 176201364
(Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-pentadecan-8-yloctadec-9-enamide
CID 176201369
(Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-nonadecan-10-ylhexadec-9-enamide
CID 176607526

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide?
The IUPAC name of N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide (CID 169291329) is N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide is CCCCCCCCC(CCCCCCCC)N(C)C(C(=O)NC1=CCCCC1)C1CCN(CC)CC1.
What is the InChIKey of N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide?
The InChIKey is AHWMHJKBBBXWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O/c1-5-8-10-12-14-19-23-31(24-20-15-13-11-9-6-2)35(4)32(29-25-27-36(7-3)28-26-29)33(37)34-30-21-17-16-18-22-30/h21,29,31-32H,5-20,22-28H2,1-4H3,(H,34,37).
What are the key properties of N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide?
N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide has a molecular weight of 517.89 g/mol, XLogP of 8.46, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-yl)-2-(1-ethylpiperidin-4-yl)-2-[heptadecan-9-yl(methyl)amino]acetamide is sourced from PubChem (CID 169291329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).