1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea

C20H27N3O2 — CID 108882838

IUPAC1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C20H27N3O2/c1-15-7-5-8-18(22-15)23-19(24)21-13-6-14-25-17-11-9-16(10-12-17)20(2,3)4/h5,7-12H,6,13-14H2,1-4H3,(H2,21,22,23,24)
InChIKeyPRUYIPJLZUJQTK-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.28
Rot. Bonds6

About 1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea

1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea (PubChem CID 108882838) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea
PubChem CID108882838
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C20H27N3O2/c1-15-7-5-8-18(22-15)23-19(24)21-13-6-14-25-17-11-9-16(10-12-17)20(2,3)4/h5,7-12H,6,13-14H2,1-4H3,(H2,21,22,23,24)
InChIKeyPRUYIPJLZUJQTK-UHFFFAOYSA-N
XLogP4.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methyl-2-pyridinyl)-3-(3-phenoxypropyl)urea
CID 108883164
1-(6-methyl-2-pyridinyl)-3-(2-phenoxyethyl)urea
CID 108887059
1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea
CID 108882910
1-[3-(4-tert-butylphenoxy)propyl]-3-naphthalen-2-ylurea
CID 108882865
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
1-[3-(4-tert-butylphenoxy)propyl]-3-ethylurea
CID 108882801
1-[3-(4-tert-butylphenoxy)propyl]-3-(2-chloro-3-pyridinyl)urea
CID 108882793
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
1-[3-(4-tert-butylphenoxy)propyl]-3-(3,5-dichlorophenyl)urea
CID 108882902
1-[(3,4-dimethylphenoxy)methyl]-3-(6-methyl-2-pyridinyl)urea
CID 108879152
1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
CID 108882747
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea (CID 108882838) is 1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea is Cc1cccc(NC(=O)NCCCOc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea?
The InChIKey is PRUYIPJLZUJQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-7-5-8-18(22-15)23-19(24)21-13-6-14-25-17-11-9-16(10-12-17)20(2,3)4/h5,7-12H,6,13-14H2,1-4H3,(H2,21,22,23,24).
What are the key properties of 1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea?
1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea has a molecular weight of 341.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea is sourced from PubChem (CID 108882838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).