1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea

C22H21ClN2O — CID 3498635

IUPAC1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl
InChIInChI=1S/C22H21ClN2O/c1-17-12-13-20(14-21(17)23)24-22(26)25(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,24,26)
InChIKeyJYYYTILCMLYFNN-UHFFFAOYSA-N
MW364.88 g/mol
LogP5.88
Rot. Bonds5

About 1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea

1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea (PubChem CID 3498635) has the molecular formula C22H21ClN2O and a molecular weight of 364.88 g/mol. Its IUPAC name is 1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea
PubChem CID3498635
Molecular FormulaC22H21ClN2O
Molecular Weight364.88 g/mol
Exact Mass364.13
IUPAC Name1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl
InChIInChI=1S/C22H21ClN2O/c1-17-12-13-20(14-21(17)23)24-22(26)25(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,24,26)
InChIKeyJYYYTILCMLYFNN-UHFFFAOYSA-N
XLogP5.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea (CID 3498635) is 1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl.
What is the InChIKey of 1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is JYYYTILCMLYFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O/c1-17-12-13-20(14-21(17)23)24-22(26)25(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,24,26).
What are the key properties of 1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea?
1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 364.88 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 3498635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).