N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide

C51H101N3O2 — CID 170098795

IUPACN-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C1CCCCC1)N(CCCN(CC)CC)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H101N3O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-45-52-51(56)50(48-42-37-36-38-43-48)54(47-41-46-53(7-3)8-4)49(55)44-39-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h48,50H,5-47H2,1-4H3,(H,52,56)
InChIKeyCKDUGSWXANHRFH-UHFFFAOYSA-N
MW788.39 g/mol
LogP15.14
Rot. Bonds42

About N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide

N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide (PubChem CID 170098795) has the molecular formula C51H101N3O2 and a molecular weight of 788.39 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide
PubChem CID170098795
Molecular FormulaC51H101N3O2
Molecular Weight788.39 g/mol
Exact Mass787.79
IUPAC NameN-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(C1CCCCC1)N(CCCN(CC)CC)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H101N3O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-45-52-51(56)50(48-42-37-36-38-43-48)54(47-41-46-53(7-3)8-4)49(55)44-39-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h48,50H,5-47H2,1-4H3,(H,52,56)
InChIKeyCKDUGSWXANHRFH-UHFFFAOYSA-N
XLogP15.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.39
LogP ≤ 515.14
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-(2-piperidin-1-ylethyl)octadecanamide
CID 170098630
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-[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-(dimethylamino)ethyl]-N-[1-[6-[[2-[2-(dimethylamino)ethyl-hexadecanoylamino]-3-methylbutanoyl]amino]hexylamino]-3-methyl-1-oxobutan-2-yl]hexadecanamide
CID 170530512
N-butyl-2-cyclopentylpropanamide
CID 173178636
N'-cycloheptyl-N-[3-(diethylamino)propyl]butanediamide
CID 46993948
N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-2-methyl-N-prop-2-ynylbenzamide;ethane
CID 145207801
1-cyclohexylethyl N-nonylcarbamate
CID 123611049
2-[[(1R)-1-cycloheptylethyl]amino]-N-pentylpropanamide
CID 81392391
N-[3-[ethyl-[3-(octanoylamino)propyl]amino]propyl]octanamide
CID 102116497
N-[3-(dimethylamino)propyl]-N-[1-[3-[2-[2-[2-[[2-[3-(dimethylamino)propyl-octadecanoylamino]-3-methylbutanoyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-3-methyl-1-oxobutan-2-yl]octadecanamide
CID 170530500

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide?
The IUPAC name of N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide (CID 170098795) is N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide?
The canonical SMILES for N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide is CCCCCCCCCCCCCCCCCCNC(=O)C(C1CCCCC1)N(CCCN(CC)CC)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide?
The InChIKey is CKDUGSWXANHRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101N3O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-45-52-51(56)50(48-42-37-36-38-43-48)54(47-41-46-53(7-3)8-4)49(55)44-39-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h48,50H,5-47H2,1-4H3,(H,52,56).
What are the key properties of N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide?
N-[1-cyclohexyl-2-(octadecylamino)-2-oxoethyl]-N-[3-(diethylamino)propyl]octadecanamide has a molecular weight of 788.39 g/mol, XLogP of 15.14, 42 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-[3-(diethylamino)propyl]octadecanamide is sourced from PubChem (CID 170098795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).