1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea

C52H90N4O2 — CID 15667709

IUPAC1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(-c2ccc(NC(=O)NCCCCCCCCCCCCCCCCCC)c(C)c2)cc1C
InChIInChI=1S/C52H90N4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-53-51(57)55-49-39-37-47(43-45(49)3)48-38-40-50(46(4)44-48)56-52(58)54-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40,43-44H,5-36,41-42H2,1-4H3,(H2,53,55,57)(H2,54,56,58)
InChIKeyYYQYIFGUIGEZGN-UHFFFAOYSA-N
MW803.32 g/mol
LogP16.74
Rot. Bonds37

About 1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea

1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea (PubChem CID 15667709) has the molecular formula C52H90N4O2 and a molecular weight of 803.32 g/mol. Its IUPAC name is 1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea.

Molecular Properties

Compound Name1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
PubChem CID15667709
Molecular FormulaC52H90N4O2
Molecular Weight803.32 g/mol
Exact Mass802.71
IUPAC Name1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(-c2ccc(NC(=O)NCCCCCCCCCCCCCCCCCC)c(C)c2)cc1C
InChIInChI=1S/C52H90N4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-53-51(57)55-49-39-37-47(43-45(49)3)48-38-40-50(46(4)44-48)56-52(58)54-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40,43-44H,5-36,41-42H2,1-4H3,(H2,53,55,57)(H2,54,56,58)
InChIKeyYYQYIFGUIGEZGN-UHFFFAOYSA-N
XLogP16.74
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.32
LogP ≤ 516.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590
1-(4-amino-2-methylphenyl)-3-butylurea
CID 28785624
N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide
CID 4180295
1-(2,4-dihydroxyphenyl)-3-pentylurea
CID 10060116
N'-(4-bromo-2-methylphenyl)-N-hexyloxamide
CID 47148018
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
N'-(2,4-dimethylphenyl)-N-pentylpropanediamide
CID 108951896
methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate
CID 75526025
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
1-(2-aminophenyl)-3-nonylurea
CID 177454724
1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
CID 6437224
1-butyl-3-(3-methyl-4-pyridinyl)urea
CID 103881201

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea?
The IUPAC name of 1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea (CID 15667709) is 1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea.
What is the SMILES notation for 1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea?
The canonical SMILES for 1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(-c2ccc(NC(=O)NCCCCCCCCCCCCCCCCCC)c(C)c2)cc1C.
What is the InChIKey of 1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea?
The InChIKey is YYQYIFGUIGEZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H90N4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-53-51(57)55-49-39-37-47(43-45(49)3)48-38-40-50(46(4)44-48)56-52(58)54-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40,43-44H,5-36,41-42H2,1-4H3,(H2,53,55,57)(H2,54,56,58).
What are the key properties of 1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea?
1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea has a molecular weight of 803.32 g/mol, XLogP of 16.74, 37 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea is sourced from PubChem (CID 15667709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).