3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea

C82H158N4O2 — CID 140525948

IUPAC3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)NCc1ccccc1CNC(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C82H158N4O2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-73-85(74-68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(87)83-77-79-71-65-66-72-80(79)78-84-82(88)86(75-69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-66,71-72H,5-64,67-70,73-78H2,1-4H3,(H,83,87)(H,84,88)
InChIKeyAENIAEPODQTKCS-UHFFFAOYSA-N
MW1232.19 g/mol
LogP27.76
Rot. Bonds72

About 3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea

3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea (PubChem CID 140525948) has the molecular formula C82H158N4O2 and a molecular weight of 1232.19 g/mol. Its IUPAC name is 3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea.

Molecular Properties

Compound Name3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea
PubChem CID140525948
Molecular FormulaC82H158N4O2
Molecular Weight1232.19 g/mol
Exact Mass1231.24
IUPAC Name3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)NCc1ccccc1CNC(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C82H158N4O2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-73-85(74-68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(87)83-77-79-71-65-66-72-80(79)78-84-82(88)86(75-69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-66,71-72H,5-64,67-70,73-78H2,1-4H3,(H,83,87)(H,84,88)
InChIKeyAENIAEPODQTKCS-UHFFFAOYSA-N
XLogP27.76
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds72
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.19
LogP ≤ 527.76
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

N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
CID 101291084
1,1,3-tri(undecyl)urea
CID 168918847
1-ethyl-3-[(2-ethylphenyl)methyl]-1-(2-hydroxyethyl)urea
CID 111455825
methane;1,1,3-trioctylurea
CID 163789497
3-[ethyl-[(2-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 64694336
1,1-dibutyl-3-[(4-methylphenyl)methyl]urea
CID 108899090
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
1-octyl-1,3-dipropylurea
CID 87897947
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
1-ethyl-1-hexyl-3-phenylurea
CID 168918798
2-[(2-methylphenyl)methylcarbamoyl-propylamino]acetic acid
CID 54978487
2-[[benzyl(pentyl)carbamoyl]amino]acetic acid
CID 70441420

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea?
The IUPAC name of 3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea (CID 140525948) is 3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea.
What is the SMILES notation for 3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea?
The canonical SMILES for 3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)NCc1ccccc1CNC(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea?
The InChIKey is AENIAEPODQTKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H158N4O2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-73-85(74-68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(87)83-77-79-71-65-66-72-80(79)78-84-82(88)86(75-69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-66,71-72H,5-64,67-70,73-78H2,1-4H3,(H,83,87)(H,84,88).
What are the key properties of 3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea?
3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea has a molecular weight of 1232.19 g/mol, XLogP of 27.76, 72 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(dioctadecylcarbamoylamino)methyl]phenyl]methyl]-1,1-dioctadecylurea is sourced from PubChem (CID 140525948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).