1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea

C28H27N3O2 — CID 68528476

IUPAC1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C28H27N3O2/c1-28(2,3)22-14-16-23(17-15-22)30-27(32)31-25-13-8-18-29-26(25)33-24-12-7-11-21(19-24)20-9-5-4-6-10-20/h4-19H,1-3H3,(H2,30,31,32)
InChIKeyMHBLNILRVMPYTE-UHFFFAOYSA-N
MW437.54 g/mol
LogP7.48
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea

1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea (PubChem CID 68528476) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea
PubChem CID68528476
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C28H27N3O2/c1-28(2,3)22-14-16-23(17-15-22)30-27(32)31-25-13-8-18-29-26(25)33-24-12-7-11-21(19-24)20-9-5-4-6-10-20/h4-19H,1-3H3,(H2,30,31,32)
InChIKeyMHBLNILRVMPYTE-UHFFFAOYSA-N
XLogP7.48
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-3-(2-phenylmethoxy-3-pyridinyl)urea
CID 11509064
2-[2-[[3-[(4-tert-butylphenyl)carbamoylamino]-2-pyridinyl]oxy]phenoxy]-3,3-dimethylbutanoic acid
CID 68533744
3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid
CID 91438961
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(3-phenylmethoxyphenyl)urea
CID 68533651
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
N-[2-(3-tert-butylphenoxy)-3-pyridinyl]-3-phenylprop-2-enamide
CID 67026955
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(thiophen-3-ylmethoxy)phenyl]urea
CID 25214216
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
1-(2-phenoxy-3-pyridinyl)-3-propylurea
CID 47041336

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea (CID 68528476) is 1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea is CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea?
The InChIKey is MHBLNILRVMPYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-28(2,3)22-14-16-23(17-15-22)30-27(32)31-25-13-8-18-29-26(25)33-24-12-7-11-21(19-24)20-9-5-4-6-10-20/h4-19H,1-3H3,(H2,30,31,32).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea?
1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea has a molecular weight of 437.54 g/mol, XLogP of 7.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea is sourced from PubChem (CID 68528476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).