3-(4-dodecylphenyl)-1,1-diphenylurea

C31H40N2O — CID 14256057

IUPAC3-(4-dodecylphenyl)-1,1-diphenylurea
SMILESCCCCCCCCCCCCc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H40N2O/c1-2-3-4-5-6-7-8-9-10-13-18-27-23-25-28(26-24-27)32-31(34)33(29-19-14-11-15-20-29)30-21-16-12-17-22-30/h11-12,14-17,19-26H,2-10,13,18H2,1H3,(H,32,34)
InChIKeyWCIBIYKKCFKMSQ-UHFFFAOYSA-N
MW456.67 g/mol
LogP9.52
Rot. Bonds14

About 3-(4-dodecylphenyl)-1,1-diphenylurea

3-(4-dodecylphenyl)-1,1-diphenylurea (PubChem CID 14256057) has the molecular formula C31H40N2O and a molecular weight of 456.67 g/mol. Its IUPAC name is 3-(4-dodecylphenyl)-1,1-diphenylurea.

Molecular Properties

Compound Name3-(4-dodecylphenyl)-1,1-diphenylurea
PubChem CID14256057
Molecular FormulaC31H40N2O
Molecular Weight456.67 g/mol
Exact Mass456.31
IUPAC Name3-(4-dodecylphenyl)-1,1-diphenylurea
SMILESCCCCCCCCCCCCc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H40N2O/c1-2-3-4-5-6-7-8-9-10-13-18-27-23-25-28(26-24-27)32-31(34)33(29-19-14-11-15-20-29)30-21-16-12-17-22-30/h11-12,14-17,19-26H,2-10,13,18H2,1H3,(H,32,34)
InChIKeyWCIBIYKKCFKMSQ-UHFFFAOYSA-N
XLogP9.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 59.52
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-dodecylphenyl)-1,1-diphenylurea?
The IUPAC name of 3-(4-dodecylphenyl)-1,1-diphenylurea (CID 14256057) is 3-(4-dodecylphenyl)-1,1-diphenylurea.
What is the SMILES notation for 3-(4-dodecylphenyl)-1,1-diphenylurea?
The canonical SMILES for 3-(4-dodecylphenyl)-1,1-diphenylurea is CCCCCCCCCCCCc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-dodecylphenyl)-1,1-diphenylurea?
The InChIKey is WCIBIYKKCFKMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O/c1-2-3-4-5-6-7-8-9-10-13-18-27-23-25-28(26-24-27)32-31(34)33(29-19-14-11-15-20-29)30-21-16-12-17-22-30/h11-12,14-17,19-26H,2-10,13,18H2,1H3,(H,32,34).
What are the key properties of 3-(4-dodecylphenyl)-1,1-diphenylurea?
3-(4-dodecylphenyl)-1,1-diphenylurea has a molecular weight of 456.67 g/mol, XLogP of 9.52, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dodecylphenyl)-1,1-diphenylurea is sourced from PubChem (CID 14256057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).