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

C41H68N4O2 — CID 118458088

IUPAC1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCC)cc2)cc1
InChIInChI=1S/C41H68N4O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-34-43-41(47)45-39-31-27-37(28-32-39)35-36-25-29-38(30-26-36)44-40(46)42-33-23-21-10-8-6-4-2/h25-32H,3-24,33-35H2,1-2H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyAAPWBLIPYUEQPT-UHFFFAOYSA-N
MW649.02 g/mol
LogP12.14
Rot. Bonds28

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

1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea (PubChem CID 118458088) has the molecular formula C41H68N4O2 and a molecular weight of 649.02 g/mol. Its IUPAC name is 1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea
PubChem CID118458088
Molecular FormulaC41H68N4O2
Molecular Weight649.02 g/mol
Exact Mass648.53
IUPAC Name1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCC)cc2)cc1
InChIInChI=1S/C41H68N4O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-34-43-41(47)45-39-31-27-37(28-32-39)35-36-25-29-38(30-26-36)44-40(46)42-33-23-21-10-8-6-4-2/h25-32H,3-24,33-35H2,1-2H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyAAPWBLIPYUEQPT-UHFFFAOYSA-N
XLogP12.14
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.02
LogP ≤ 512.14
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-(octylcarbamoylamino)phenyl]methyl]phenyl]urea?
The IUPAC name of 1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea (CID 118458088) is 1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea is CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea?
The InChIKey is AAPWBLIPYUEQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N4O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-34-43-41(47)45-39-31-27-37(28-32-39)35-36-25-29-38(30-26-36)44-40(46)42-33-23-21-10-8-6-4-2/h25-32H,3-24,33-35H2,1-2H3,(H2,42,44,46)(H2,43,45,47).
What are the key properties of 1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea?
1-octadecyl-3-[4-[[4-(octylcarbamoylamino)phenyl]methyl]phenyl]urea has a molecular weight of 649.02 g/mol, XLogP of 12.14, 28 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-(octylcarbamoylamino)phenyl]methyl]phenyl]urea is sourced from PubChem (CID 118458088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).