1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea

C51H88N4O2 — CID 14299393

IUPAC1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C51H88N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-52-50(56)54-48-39-35-46(36-40-48)45-47-37-41-49(42-38-47)55-51(57)53-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-45H2,1-2H3,(H2,52,54,56)(H2,53,55,57)
InChIKeyIHBLBMDDUQOYLA-UHFFFAOYSA-N
MW789.29 g/mol
LogP16.04
Rot. Bonds38

About 1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea

1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea (PubChem CID 14299393) has the molecular formula C51H88N4O2 and a molecular weight of 789.29 g/mol. Its IUPAC name is 1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea
PubChem CID14299393
Molecular FormulaC51H88N4O2
Molecular Weight789.29 g/mol
Exact Mass788.69
IUPAC Name1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C51H88N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-52-50(56)54-48-39-35-46(36-40-48)45-47-37-41-49(42-38-47)55-51(57)53-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-45H2,1-2H3,(H2,52,54,56)(H2,53,55,57)
InChIKeyIHBLBMDDUQOYLA-UHFFFAOYSA-N
XLogP16.04
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.29
LogP ≤ 516.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea?
The IUPAC name of 1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea (CID 14299393) is 1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea is CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea?
The InChIKey is IHBLBMDDUQOYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H88N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-52-50(56)54-48-39-35-46(36-40-48)45-47-37-41-49(42-38-47)55-51(57)53-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-45H2,1-2H3,(H2,52,54,56)(H2,53,55,57).
What are the key properties of 1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea?
1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea has a molecular weight of 789.29 g/mol, XLogP of 16.04, 38 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]phenyl]urea is sourced from PubChem (CID 14299393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).