N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide

C32H58N2O3 — CID 91437620

IUPACN-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
SMILESCCCCC1C(CCCCCCCCN(C(C)=O)c2cc(O)n(CCC)c2O)CCC(CC)C1CCC
InChIInChI=1S/C32H58N2O3/c1-6-10-19-29-27(21-20-26(9-4)28(29)17-7-2)18-15-13-11-12-14-16-23-33(25(5)35)30-24-31(36)34(22-8-3)32(30)37/h24,26-29,36-37H,6-23H2,1-5H3
InChIKeyLRTGACSZDMMLGZ-UHFFFAOYSA-N
MW518.83 g/mol
LogP9.05
Rot. Bonds18

About N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide

N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide (PubChem CID 91437620) has the molecular formula C32H58N2O3 and a molecular weight of 518.83 g/mol. Its IUPAC name is N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide.

Molecular Properties

Compound NameN-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
PubChem CID91437620
Molecular FormulaC32H58N2O3
Molecular Weight518.83 g/mol
Exact Mass518.44
IUPAC NameN-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
SMILESCCCCC1C(CCCCCCCCN(C(C)=O)c2cc(O)n(CCC)c2O)CCC(CC)C1CCC
InChIInChI=1S/C32H58N2O3/c1-6-10-19-29-27(21-20-26(9-4)28(29)17-7-2)18-15-13-11-12-14-16-23-33(25(5)35)30-24-31(36)34(22-8-3)32(30)37/h24,26-29,36-37H,6-23H2,1-5H3
InChIKeyLRTGACSZDMMLGZ-UHFFFAOYSA-N
XLogP9.05
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.83
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide
CID 90698509
N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
CID 90749756
N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-propylacetamide
CID 90757996
N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide
CID 90784418
N-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-pentylpropanamide
CID 90795365
1-Dodecyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)pyrrole-2,5-diol
CID 91279253
N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
CID 91339239
1-Dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol
CID 91491667
N-[2,5-dihydroxy-1-[2,2,4-trimethyl-6-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)hexyl]pyrrol-3-yl]-N-octylpropanamide
CID 91592458
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-methylprop-2-enamide
CID 123240714
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-nonylacetamide
CID 123244491
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]-2-methylprop-2-enamide
CID 123296091

Frequently Asked Questions

What is the IUPAC name of N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide?
The IUPAC name of N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide (CID 91437620) is N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide.
What is the SMILES notation for N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide?
The canonical SMILES for N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide is CCCCC1C(CCCCCCCCN(C(C)=O)c2cc(O)n(CCC)c2O)CCC(CC)C1CCC.
What is the InChIKey of N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide?
The InChIKey is LRTGACSZDMMLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O3/c1-6-10-19-29-27(21-20-26(9-4)28(29)17-7-2)18-15-13-11-12-14-16-23-33(25(5)35)30-24-31(36)34(22-8-3)32(30)37/h24,26-29,36-37H,6-23H2,1-5H3.
What are the key properties of N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide?
N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide has a molecular weight of 518.83 g/mol, XLogP of 9.05, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide is sourced from PubChem (CID 91437620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).