1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea

C21H28N2O2 — CID 108881561

IUPAC1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea
SMILESCc1cccc(C)c1OCCCNC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C21H28N2O2/c1-15(2)18-11-5-6-12-19(18)23-21(24)22-13-8-14-25-20-16(3)9-7-10-17(20)4/h5-7,9-12,15H,8,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyYHCVNDORIBKVGC-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.02
Rot. Bonds7

About 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea

1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea (PubChem CID 108881561) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea
PubChem CID108881561
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea
SMILESCc1cccc(C)c1OCCCNC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C21H28N2O2/c1-15(2)18-11-5-6-12-19(18)23-21(24)22-13-8-14-25-20-16(3)9-7-10-17(20)4/h5-7,9-12,15H,8,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyYHCVNDORIBKVGC-UHFFFAOYSA-N
XLogP5.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-ethoxyphenyl)urea
CID 112973367
1-[3-(2-chlorophenoxy)propyl]-3-(2-propan-2-ylphenyl)urea
CID 108883342
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-methylpropyl)urea
CID 108881582
1-[2-(2-ethylphenoxy)ethyl]-3-(2-propan-2-ylphenyl)urea
CID 112971732
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108881813
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea
CID 112973357
1-(2,5-dimethylphenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972269
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
1-(2-methoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883704
1-(2-fluorophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972279

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea (CID 108881561) is 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea is Cc1cccc(C)c1OCCCNC(=O)Nc1ccccc1C(C)C.
What is the InChIKey of 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea?
The InChIKey is YHCVNDORIBKVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15(2)18-11-5-6-12-19(18)23-21(24)22-13-8-14-25-20-16(3)9-7-10-17(20)4/h5-7,9-12,15H,8,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea?
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea has a molecular weight of 340.47 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 108881561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).