2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate

C27H53N3O3 — CID 18789468

IUPAC2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCCCC1CCOC(N)=O
InChIInChI=1S/C27H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-29-27(32)30-23-19-17-20-25(30)21-24-33-26(28)31/h25H,2-24H2,1H3,(H2,28,31)(H,29,32)
InChIKeyNDCPPKIOXDELER-UHFFFAOYSA-N
MW467.74 g/mol
LogP7.30
Rot. Bonds20

About 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate

2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate (PubChem CID 18789468) has the molecular formula C27H53N3O3 and a molecular weight of 467.74 g/mol. Its IUPAC name is 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate
PubChem CID18789468
Molecular FormulaC27H53N3O3
Molecular Weight467.74 g/mol
Exact Mass467.41
IUPAC Name2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCCCC1CCOC(N)=O
InChIInChI=1S/C27H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-29-27(32)30-23-19-17-20-25(30)21-24-33-26(28)31/h25H,2-24H2,1H3,(H2,28,31)(H,29,32)
InChIKeyNDCPPKIOXDELER-UHFFFAOYSA-N
XLogP7.30
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate?
The IUPAC name of 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate (CID 18789468) is 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate.
What is the SMILES notation for 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate?
The canonical SMILES for 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate is CCCCCCCCCCCCCCCCCCNC(=O)N1CCCCC1CCOC(N)=O.
What is the InChIKey of 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate?
The InChIKey is NDCPPKIOXDELER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-29-27(32)30-23-19-17-20-25(30)21-24-33-26(28)31/h25H,2-24H2,1H3,(H2,28,31)(H,29,32).
What are the key properties of 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate?
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate has a molecular weight of 467.74 g/mol, XLogP of 7.30, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate is sourced from PubChem (CID 18789468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).