N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide

C51H99N3O2 — CID 170098630

IUPACN-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C1CCCCC1)N(CCN1CCCCC1)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H99N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-52-51(56)50(48-40-34-32-35-41-48)54(47-46-53-44-38-33-39-45-53)49(55)42-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h48,50H,3-47H2,1-2H3,(H,52,56)
InChIKeyBWRDMKULFYVFOD-UHFFFAOYSA-N
MW786.37 g/mol
LogP14.89
Rot. Bonds39

About N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide

N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide (PubChem CID 170098630) has the molecular formula C51H99N3O2 and a molecular weight of 786.37 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide
PubChem CID170098630
Molecular FormulaC51H99N3O2
Molecular Weight786.37 g/mol
Exact Mass785.77
IUPAC NameN-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C1CCCCC1)N(CCN1CCCCC1)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H99N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-52-51(56)50(48-40-34-32-35-41-48)54(47-46-53-44-38-33-39-45-53)49(55)42-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h48,50H,3-47H2,1-2H3,(H,52,56)
InChIKeyBWRDMKULFYVFOD-UHFFFAOYSA-N
XLogP14.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.37
LogP ≤ 514.89
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-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide
CID 170098795
N-[1-cyclohexyl-2-[2-[2-[[2-cyclohexyl-2-[octadecanoyl(propyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-propyloctadecanamide
CID 176754730
N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-hydroxyethyl(octadecanoyl)amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-hydroxyethyl)octadecanamide
CID 176754722
(Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide
CID 176754738
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296
1-octyl-3-(2-piperidin-1-ylethyl)urea
CID 139652292
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340
(Z)-N-[1-cyclopropyl-2-[2-[2-[[2-cyclopropyl-2-[2-methoxyethyl-[(Z)-octadec-9-enoyl]amino]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)octadec-9-enamide
CID 176754710
N-[2-(cycloheptylamino)-1-(1-methylazepan-4-yl)-2-oxoethyl]-N-pentadecan-8-ylpentadecanamide
CID 170274734
N-pentyl-2-(3-pyrrolidin-1-ylpropylamino)propanamide
CID 60721100
N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide
CID 169234873

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide?
The IUPAC name of N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide (CID 170098630) is N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide?
The canonical SMILES for N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide is CCCCCCCCCCCCCCCCCCNC(=O)C(C1CCCCC1)N(CCN1CCCCC1)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide?
The InChIKey is BWRDMKULFYVFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-52-51(56)50(48-40-34-32-35-41-48)54(47-46-53-44-38-33-39-45-53)49(55)42-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h48,50H,3-47H2,1-2H3,(H,52,56).
What are the key properties of N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide?
N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide has a molecular weight of 786.37 g/mol, XLogP of 14.89, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-(2-piperidin-1-ylethyl)octadecanamide is sourced from PubChem (CID 170098630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).