1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea

C44H90N4O2 — CID 87213493

IUPAC1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCN(CCCCCCCCCCCCCCCCCC)C(N)=O)C(N)=O
InChIInChI=1S/C44H90N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47(43(45)49)41-37-33-34-38-42-48(44(46)50)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3,(H2,45,49)(H2,46,50)
InChIKeyQWUMWAYBKDPLBL-UHFFFAOYSA-N
MW707.23 g/mol
LogP13.83
Rot. Bonds41

About 1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea

1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea (PubChem CID 87213493) has the molecular formula C44H90N4O2 and a molecular weight of 707.23 g/mol. Its IUPAC name is 1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea.

Molecular Properties

Compound Name1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
PubChem CID87213493
Molecular FormulaC44H90N4O2
Molecular Weight707.23 g/mol
Exact Mass706.71
IUPAC Name1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCN(CCCCCCCCCCCCCCCCCC)C(N)=O)C(N)=O
InChIInChI=1S/C44H90N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47(43(45)49)41-37-33-34-38-42-48(44(46)50)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3,(H2,45,49)(H2,46,50)
InChIKeyQWUMWAYBKDPLBL-UHFFFAOYSA-N
XLogP13.83
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.23
LogP ≤ 513.83
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-butyl-1-dodecylurea
CID 168918855
1-(4-aminobutyl)-1-octadecylurea
CID 139835772
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
1-hexyl-1-(3-methylbutyl)urea
CID 173062711
1,1-di(tetradecyl)urea;1,2-xylene
CID 66809086
1-butyl-1-(3-hydroxypropyl)urea
CID 87441686
1-chloro-1-hexylurea
CID 175264526
N',N'-dioctadecyloxamide
CID 54497742
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
N,N,N',N'-tetrahexyloxamide
CID 6424911
1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea
CID 70039834
magnesium;N,N-dioctylcarbamothioate;carbamothioate
CID 87707575

Frequently Asked Questions

What is the IUPAC name of 1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea?
The IUPAC name of 1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea (CID 87213493) is 1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea.
What is the SMILES notation for 1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea?
The canonical SMILES for 1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea is CCCCCCCCCCCCCCCCCCN(CCCCCCN(CCCCCCCCCCCCCCCCCC)C(N)=O)C(N)=O.
What is the InChIKey of 1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea?
The InChIKey is QWUMWAYBKDPLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47(43(45)49)41-37-33-34-38-42-48(44(46)50)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3,(H2,45,49)(H2,46,50).
What are the key properties of 1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea?
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea has a molecular weight of 707.23 g/mol, XLogP of 13.83, 41 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea is sourced from PubChem (CID 87213493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).