hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate

C29H57N3O3 — CID 22766514

IUPAChexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1(NC(=O)NCC)CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C29H57N3O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-25(33)29(31-26(34)30-8-2)23-27(3,4)32-28(5,6)24-29/h32H,7-24H2,1-6H3,(H2,30,31,34)
InChIKeyDKQGXRPORMNZGV-UHFFFAOYSA-N
MW495.79 g/mol
LogP7.01
Rot. Bonds18

About hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate

hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate (PubChem CID 22766514) has the molecular formula C29H57N3O3 and a molecular weight of 495.79 g/mol. Its IUPAC name is hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate.

Molecular Properties

Compound Namehexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate
PubChem CID22766514
Molecular FormulaC29H57N3O3
Molecular Weight495.79 g/mol
Exact Mass495.44
IUPAC Namehexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1(NC(=O)NCC)CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C29H57N3O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-25(33)29(31-26(34)30-8-2)23-27(3,4)32-28(5,6)24-29/h32H,7-24H2,1-6H3,(H2,30,31,34)
InChIKeyDKQGXRPORMNZGV-UHFFFAOYSA-N
XLogP7.01
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.79
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The IUPAC name of hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate (CID 22766514) is hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate.
What is the SMILES notation for hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The canonical SMILES for hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1(NC(=O)NCC)CC(C)(C)NC(C)(C)C1.
What is the InChIKey of hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The InChIKey is DKQGXRPORMNZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N3O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-25(33)29(31-26(34)30-8-2)23-27(3,4)32-28(5,6)24-29/h32H,7-24H2,1-6H3,(H2,30,31,34).
What are the key properties of hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate?
hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate has a molecular weight of 495.79 g/mol, XLogP of 7.01, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-(ethylcarbamoylamino)-2,2,6,6-tetramethylpiperidine-4-carboxylate is sourced from PubChem (CID 22766514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).