1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea

C31H48N4O2 — CID 14299396

IUPAC1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCC)cc2)cc1
InChIInChI=1S/C31H48N4O2/c1-3-5-7-9-11-13-23-32-30(36)34-28-19-15-26(16-20-28)25-27-17-21-29(22-18-27)35-31(37)33-24-14-12-10-8-6-4-2/h15-22H,3-14,23-25H2,1-2H3,(H2,32,34,36)(H2,33,35,37)
InChIKeyCWSYHECTOJPFDT-UHFFFAOYSA-N
MW508.75 g/mol
LogP8.24
Rot. Bonds18

About 1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea

1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea (PubChem CID 14299396) has the molecular formula C31H48N4O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is 1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea
PubChem CID14299396
Molecular FormulaC31H48N4O2
Molecular Weight508.75 g/mol
Exact Mass508.38
IUPAC Name1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCC)cc2)cc1
InChIInChI=1S/C31H48N4O2/c1-3-5-7-9-11-13-23-32-30(36)34-28-19-15-26(16-20-28)25-27-17-21-29(22-18-27)35-31(37)33-24-14-12-10-8-6-4-2/h15-22H,3-14,23-25H2,1-2H3,(H2,32,34,36)(H2,33,35,37)
InChIKeyCWSYHECTOJPFDT-UHFFFAOYSA-N
XLogP8.24
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 58.24
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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Frequently Asked Questions

What is the IUPAC name of 1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea?
The IUPAC name of 1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea (CID 14299396) is 1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea is CCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea?
The InChIKey is CWSYHECTOJPFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O2/c1-3-5-7-9-11-13-23-32-30(36)34-28-19-15-26(16-20-28)25-27-17-21-29(22-18-27)35-31(37)33-24-14-12-10-8-6-4-2/h15-22H,3-14,23-25H2,1-2H3,(H2,32,34,36)(H2,33,35,37).
What are the key properties of 1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea?
1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea has a molecular weight of 508.75 g/mol, XLogP of 8.24, 18 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea is sourced from PubChem (CID 14299396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).