1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea

C45H76N4O2 — CID 6437224

IUPAC1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
SMILESCCCCC/C=C/C/C=C/CCCCCCCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCCCCCC/C=C/C/C=C/CCCCC)c1
InChIInChI=1S/C45H76N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46-44(50)48-42-37-36-41(3)43(40-42)49-45(51)47-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,36-37,40H,4-11,16-17,22-35,38-39H2,1-3H3,(H2,46,48,50)(H2,47,49,51)/b14-12+,15-13+,20-18+,21-19+
InChIKeyZBMKZJHIMSXQCB-IURJCLCNSA-N
MW705.13 g/mol
LogP13.87
Rot. Bonds32

About 1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea

1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea (PubChem CID 6437224) has the molecular formula C45H76N4O2 and a molecular weight of 705.13 g/mol. Its IUPAC name is 1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea.

Molecular Properties

Compound Name1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
PubChem CID6437224
Molecular FormulaC45H76N4O2
Molecular Weight705.13 g/mol
Exact Mass704.60
IUPAC Name1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
SMILESCCCCC/C=C/C/C=C/CCCCCCCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCCCCCC/C=C/C/C=C/CCCCC)c1
InChIInChI=1S/C45H76N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46-44(50)48-42-37-36-41(3)43(40-42)49-45(51)47-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,36-37,40H,4-11,16-17,22-35,38-39H2,1-3H3,(H2,46,48,50)(H2,47,49,51)/b14-12+,15-13+,20-18+,21-19+
InChIKeyZBMKZJHIMSXQCB-IURJCLCNSA-N
XLogP13.87
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.13
LogP ≤ 513.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea with MolForge

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Related Compounds

1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
CID 15667709
1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
CID 51134080
1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
CID 101499424
N-[5-(hexylamino)-2-methylphenyl]acetamide
CID 43735857
1-octadec-9-enyl-3-propylurea
CID 85374995
1-(4-chlorophenyl)-3-undecylurea
CID 3711116

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea?
The IUPAC name of 1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea (CID 6437224) is 1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea.
What is the SMILES notation for 1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea?
The canonical SMILES for 1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea is CCCCC/C=C/C/C=C/CCCCCCCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCCCCCC/C=C/C/C=C/CCCCC)c1.
What is the InChIKey of 1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea?
The InChIKey is ZBMKZJHIMSXQCB-IURJCLCNSA-N. The full InChI is InChI=1S/C45H76N4O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46-44(50)48-42-37-36-41(3)43(40-42)49-45(51)47-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,36-37,40H,4-11,16-17,22-35,38-39H2,1-3H3,(H2,46,48,50)(H2,47,49,51)/b14-12+,15-13+,20-18+,21-19+.
What are the key properties of 1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea?
1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea has a molecular weight of 705.13 g/mol, XLogP of 13.87, 32 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea is sourced from PubChem (CID 6437224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).