1-(2-chloro-6-methylphenyl)-3-octadecylurea

C26H45ClN2O — CID 10071741

IUPAC1-(2-chloro-6-methylphenyl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C26H45ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-26(30)29-25-23(2)20-19-21-24(25)27/h19-21H,3-18,22H2,1-2H3,(H2,28,29,30)
InChIKeyWHSRLYACXPUTLX-UHFFFAOYSA-N
MW437.11 g/mol
LogP9.03
Rot. Bonds18

About 1-(2-chloro-6-methylphenyl)-3-octadecylurea

1-(2-chloro-6-methylphenyl)-3-octadecylurea (PubChem CID 10071741) has the molecular formula C26H45ClN2O and a molecular weight of 437.11 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-octadecylurea.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-octadecylurea
PubChem CID10071741
Molecular FormulaC26H45ClN2O
Molecular Weight437.11 g/mol
Exact Mass436.32
IUPAC Name1-(2-chloro-6-methylphenyl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C26H45ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-26(30)29-25-23(2)20-19-21-24(25)27/h19-21H,3-18,22H2,1-2H3,(H2,28,29,30)
InChIKeyWHSRLYACXPUTLX-UHFFFAOYSA-N
XLogP9.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.11
LogP ≤ 59.03
H-Bond Donors ≤ 52
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-chloro-6-methylphenyl)-3-octadecylurea?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-octadecylurea (CID 10071741) is 1-(2-chloro-6-methylphenyl)-3-octadecylurea.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-octadecylurea?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-octadecylurea?
The InChIKey is WHSRLYACXPUTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45ClN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-26(30)29-25-23(2)20-19-21-24(25)27/h19-21H,3-18,22H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-octadecylurea?
1-(2-chloro-6-methylphenyl)-3-octadecylurea has a molecular weight of 437.11 g/mol, XLogP of 9.03, 18 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-octadecylurea is sourced from PubChem (CID 10071741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).