1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea

C22H26N2O2 — CID 90575380

IUPAC1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
SMILESCc1ccccc1OCC#CCNC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N2O2/c1-17-9-5-6-10-20(17)26-16-8-7-15-23-21(25)24-19-13-11-18(12-14-19)22(2,3)4/h5-6,9-14H,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyXEWBIKBXZRWDFG-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.50
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea

1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea (PubChem CID 90575380) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
PubChem CID90575380
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
SMILESCc1ccccc1OCC#CCNC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N2O2/c1-17-9-5-6-10-20(17)26-16-8-7-15-23-21(25)24-19-13-11-18(12-14-19)22(2,3)4/h5-6,9-14H,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyXEWBIKBXZRWDFG-UHFFFAOYSA-N
XLogP4.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575362
1-[4-(2-chlorophenoxy)but-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90574998
1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575382
2-[4-[(4-methylphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580583
1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90574611
1-(4-tert-butylphenyl)-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877331
1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575360
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate
CID 90575124
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenyl)prop-2-ynyl]urea
CID 90552935
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775
1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea (CID 90575380) is 1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea is Cc1ccccc1OCC#CCNC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
The InChIKey is XEWBIKBXZRWDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-17-9-5-6-10-20(17)26-16-8-7-15-23-21(25)24-19-13-11-18(12-14-19)22(2,3)4/h5-6,9-14H,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea?
1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea has a molecular weight of 350.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea is sourced from PubChem (CID 90575380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).