1-(2-methylphenyl)-1,3-dioctadecylurea

C44H82N2O — CID 141260118

IUPAC1-(2-methylphenyl)-1,3-dioctadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N(CCCCCCCCCCCCCCCCCC)c1ccccc1C
InChIInChI=1S/C44H82N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40-45-44(47)46(43-39-35-34-38-42(43)3)41-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-35,38-39H,4-33,36-37,40-41H2,1-3H3,(H,45,47)
InChIKeyWAYOYUDTZCCBKL-UHFFFAOYSA-N
MW655.15 g/mol
LogP15.03
Rot. Bonds35

About 1-(2-methylphenyl)-1,3-dioctadecylurea

1-(2-methylphenyl)-1,3-dioctadecylurea (PubChem CID 141260118) has the molecular formula C44H82N2O and a molecular weight of 655.15 g/mol. Its IUPAC name is 1-(2-methylphenyl)-1,3-dioctadecylurea.

Molecular Properties

Compound Name1-(2-methylphenyl)-1,3-dioctadecylurea
PubChem CID141260118
Molecular FormulaC44H82N2O
Molecular Weight655.15 g/mol
Exact Mass654.64
IUPAC Name1-(2-methylphenyl)-1,3-dioctadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N(CCCCCCCCCCCCCCCCCC)c1ccccc1C
InChIInChI=1S/C44H82N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40-45-44(47)46(43-39-35-34-38-42(43)3)41-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-35,38-39H,4-33,36-37,40-41H2,1-3H3,(H,45,47)
InChIKeyWAYOYUDTZCCBKL-UHFFFAOYSA-N
XLogP15.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.15
LogP ≤ 515.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-1,3-dioctadecylurea?
The IUPAC name of 1-(2-methylphenyl)-1,3-dioctadecylurea (CID 141260118) is 1-(2-methylphenyl)-1,3-dioctadecylurea.
What is the SMILES notation for 1-(2-methylphenyl)-1,3-dioctadecylurea?
The canonical SMILES for 1-(2-methylphenyl)-1,3-dioctadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)N(CCCCCCCCCCCCCCCCCC)c1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)-1,3-dioctadecylurea?
The InChIKey is WAYOYUDTZCCBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40-45-44(47)46(43-39-35-34-38-42(43)3)41-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-35,38-39H,4-33,36-37,40-41H2,1-3H3,(H,45,47).
What are the key properties of 1-(2-methylphenyl)-1,3-dioctadecylurea?
1-(2-methylphenyl)-1,3-dioctadecylurea has a molecular weight of 655.15 g/mol, XLogP of 15.03, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-1,3-dioctadecylurea is sourced from PubChem (CID 141260118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).