1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea

C25H28N2O2 — CID 108881750

IUPAC1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea
SMILESCc1cccc(C)c1OCCCNC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O2/c1-20-11-9-12-21(2)24(20)29-18-10-17-26-25(28)27(23-15-7-4-8-16-23)19-22-13-5-3-6-14-22/h3-9,11-16H,10,17-19H2,1-2H3,(H,26,28)
InChIKeyIUUOYVWUIZYLCB-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.49
Rot. Bonds8

About 1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea

1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea (PubChem CID 108881750) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea.

Molecular Properties

Compound Name1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea
PubChem CID108881750
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea
SMILESCc1cccc(C)c1OCCCNC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O2/c1-20-11-9-12-21(2)24(20)29-18-10-17-26-25(28)27(23-15-7-4-8-16-23)19-22-13-5-3-6-14-22/h3-9,11-16H,10,17-19H2,1-2H3,(H,26,28)
InChIKeyIUUOYVWUIZYLCB-UHFFFAOYSA-N
XLogP5.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
1-ethyl-1-phenyl-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974629
1-benzyl-3-(phenoxymethyl)-1-phenylurea
CID 108888948
1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea
CID 108882491
3-[3-(2,6-dimethylphenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea
CID 108881752
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974315
1-benzyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-phenylurea
CID 108874633
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
1-methyl-1-phenyl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974328
1-methyl-3-[3-(2-methylphenoxy)propyl]-1-phenylurea
CID 108883830
1-ethyl-1-phenyl-3-(3-phenylpropyl)urea
CID 108990490

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea?
The IUPAC name of 1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea (CID 108881750) is 1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea.
What is the SMILES notation for 1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea?
The canonical SMILES for 1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea is Cc1cccc(C)c1OCCCNC(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea?
The InChIKey is IUUOYVWUIZYLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-20-11-9-12-21(2)24(20)29-18-10-17-26-25(28)27(23-15-7-4-8-16-23)19-22-13-5-3-6-14-22/h3-9,11-16H,10,17-19H2,1-2H3,(H,26,28).
What are the key properties of 1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea?
1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea has a molecular weight of 388.51 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(2,6-dimethylphenoxy)propyl]-1-phenylurea is sourced from PubChem (CID 108881750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).