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

C50H87N3O — CID 176858089

IUPAC1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C50H87N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-48-39-35-46(36-40-48)45-47-37-41-49(42-38-47)53-50(54)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,51H,3-34,43-45H2,1-2H3,(H2,52,53,54)
InChIKeyCHQWUZQIEILMPN-UHFFFAOYSA-N
MW746.27 g/mol
LogP16.33
Rot. Bonds38

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

1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea (PubChem CID 176858089) has the molecular formula C50H87N3O and a molecular weight of 746.27 g/mol. Its IUPAC name is 1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
PubChem CID176858089
Molecular FormulaC50H87N3O
Molecular Weight746.27 g/mol
Exact Mass745.68
IUPAC Name1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C50H87N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-48-39-35-46(36-40-48)45-47-37-41-49(42-38-47)53-50(54)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,51H,3-34,43-45H2,1-2H3,(H2,52,53,54)
InChIKeyCHQWUZQIEILMPN-UHFFFAOYSA-N
XLogP16.33
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.27
LogP ≤ 516.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955906
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954855
1-[2-[methyl(octyl)amino]ethyl]-3-[4-[[4-[2-[methyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954194
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-dodecyl-3-phenylurea
CID 3697946
1-(4-heptylphenyl)-3-propylurea
CID 142021842
1-[4-(butylamino)phenyl]-3-methylurea
CID 43744434
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
1-[4-(diethylamino)phenyl]-3-hexylurea
CID 71323969

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea?
The IUPAC name of 1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea (CID 176858089) is 1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea is CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NCCCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea?
The InChIKey is CHQWUZQIEILMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H87N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-48-39-35-46(36-40-48)45-47-37-41-49(42-38-47)53-50(54)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,51H,3-34,43-45H2,1-2H3,(H2,52,53,54).
What are the key properties of 1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea?
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea has a molecular weight of 746.27 g/mol, XLogP of 16.33, 38 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea is sourced from PubChem (CID 176858089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).