N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide

C30H54N4O4 — CID 54546245

IUPACN-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide
SMILESCCCCCCCCCCCCc1cc(O)n(NC(=O)C(=O)NC2CC(C)(CC)NC(C)(CC)C2C)c1O
InChIInChI=1S/C30H54N4O4/c1-7-10-11-12-13-14-15-16-17-18-19-23-20-25(35)34(28(23)38)32-27(37)26(36)31-24-21-29(5,8-2)33-30(6,9-3)22(24)4/h20,22,24,33,35,38H,7-19,21H2,1-6H3,(H,31,36)(H,32,37)
InChIKeyZGSHTVXAMOKMFQ-UHFFFAOYSA-N
MW534.79 g/mol
LogP5.88
Rot. Bonds15

About N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide

N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide (PubChem CID 54546245) has the molecular formula C30H54N4O4 and a molecular weight of 534.79 g/mol. Its IUPAC name is N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide.

Molecular Properties

Compound NameN-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide
PubChem CID54546245
Molecular FormulaC30H54N4O4
Molecular Weight534.79 g/mol
Exact Mass534.41
IUPAC NameN-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide
SMILESCCCCCCCCCCCCc1cc(O)n(NC(=O)C(=O)NC2CC(C)(CC)NC(C)(CC)C2C)c1O
InChIInChI=1S/C30H54N4O4/c1-7-10-11-12-13-14-15-16-17-18-19-23-20-25(35)34(28(23)38)32-27(37)26(36)31-24-21-29(5,8-2)33-30(6,9-3)22(24)4/h20,22,24,33,35,38H,7-19,21H2,1-6H3,(H,31,36)(H,32,37)
InChIKeyZGSHTVXAMOKMFQ-UHFFFAOYSA-N
XLogP5.88
TPSA115.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide?
The IUPAC name of N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide (CID 54546245) is N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide.
What is the SMILES notation for N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide?
The canonical SMILES for N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide is CCCCCCCCCCCCc1cc(O)n(NC(=O)C(=O)NC2CC(C)(CC)NC(C)(CC)C2C)c1O.
What is the InChIKey of N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide?
The InChIKey is ZGSHTVXAMOKMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N4O4/c1-7-10-11-12-13-14-15-16-17-18-19-23-20-25(35)34(28(23)38)32-27(37)26(36)31-24-21-29(5,8-2)33-30(6,9-3)22(24)4/h20,22,24,33,35,38H,7-19,21H2,1-6H3,(H,31,36)(H,32,37).
What are the key properties of N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide?
N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide has a molecular weight of 534.79 g/mol, XLogP of 5.88, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide is sourced from PubChem (CID 54546245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).