1-octadecyl-3-(3-piperidin-1-ylpropyl)urea

C27H55N3O — CID 139652296

IUPAC1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCN1CCCCC1
InChIInChI=1S/C27H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-28-27(31)29-23-21-26-30-24-19-17-20-25-30/h2-26H2,1H3,(H2,28,29,31)
InChIKeyCNNKBOXYZAXXCU-UHFFFAOYSA-N
MW437.76 g/mol
LogP7.42
Rot. Bonds21

About 1-octadecyl-3-(3-piperidin-1-ylpropyl)urea

1-octadecyl-3-(3-piperidin-1-ylpropyl)urea (PubChem CID 139652296) has the molecular formula C27H55N3O and a molecular weight of 437.76 g/mol. Its IUPAC name is 1-octadecyl-3-(3-piperidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
PubChem CID139652296
Molecular FormulaC27H55N3O
Molecular Weight437.76 g/mol
Exact Mass437.43
IUPAC Name1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCN1CCCCC1
InChIInChI=1S/C27H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-28-27(31)29-23-21-26-30-24-19-17-20-25-30/h2-26H2,1H3,(H2,28,29,31)
InChIKeyCNNKBOXYZAXXCU-UHFFFAOYSA-N
XLogP7.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.76
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
1-octyl-3-(2-piperidin-1-ylethyl)urea
CID 139652292
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340
1-decylpiperidine;methanesulfonic acid
CID 175874627
methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
methanesulfonic acid;1-undecylpyrrolidine
CID 175583381
CID 162323144
CID 162323144
3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
1-octylazonane
CID 20533821
1-decylpiperidine
CID 4649960
1-dodecylazepane
CID 3366129
N-[2-(4-pyrrolidin-1-ylbutylcarbamoylamino)ethyl]acetamide
CID 47239682

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-3-(3-piperidin-1-ylpropyl)urea?
The IUPAC name of 1-octadecyl-3-(3-piperidin-1-ylpropyl)urea (CID 139652296) is 1-octadecyl-3-(3-piperidin-1-ylpropyl)urea.
What is the SMILES notation for 1-octadecyl-3-(3-piperidin-1-ylpropyl)urea?
The canonical SMILES for 1-octadecyl-3-(3-piperidin-1-ylpropyl)urea is CCCCCCCCCCCCCCCCCCNC(=O)NCCCN1CCCCC1.
What is the InChIKey of 1-octadecyl-3-(3-piperidin-1-ylpropyl)urea?
The InChIKey is CNNKBOXYZAXXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-28-27(31)29-23-21-26-30-24-19-17-20-25-30/h2-26H2,1H3,(H2,28,29,31).
What are the key properties of 1-octadecyl-3-(3-piperidin-1-ylpropyl)urea?
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea has a molecular weight of 437.76 g/mol, XLogP of 7.42, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3-(3-piperidin-1-ylpropyl)urea is sourced from PubChem (CID 139652296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).