tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea

C85H100N10O5 — CID 157479666

IUPACtris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1.Cc1cccc(NC(=O)Nc2ccc(C(C)C)cc2)c1.Cc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1.Cc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1.Cc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/5C17H20N2O/c1-12(2)14-6-10-16(11-7-14)19-17(20)18-15-8-4-13(3)5-9-15;1-12(2)14-7-9-15(10-8-14)18-17(20)19-16-6-4-5-13(3)11-16;3*1-12(2)14-8-10-15(11-9-14)18-17(20)19-16-7-5-4-6-13(16)3/h5*4-12H,1-3H3,(H2,18,19,20)
InChIKeyBWACUUCMGZJGSA-UHFFFAOYSA-N
MW1341.80 g/mol
LogP23.81
Rot. Bonds15

About tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea

tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea (PubChem CID 157479666) has the molecular formula C85H100N10O5 and a molecular weight of 1341.80 g/mol. Its IUPAC name is tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Nametris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea
PubChem CID157479666
Molecular FormulaC85H100N10O5
Molecular Weight1341.80 g/mol
Exact Mass1340.79
IUPAC Nametris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1.Cc1cccc(NC(=O)Nc2ccc(C(C)C)cc2)c1.Cc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1.Cc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1.Cc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/5C17H20N2O/c1-12(2)14-6-10-16(11-7-14)19-17(20)18-15-8-4-13(3)5-9-15;1-12(2)14-7-9-15(10-8-14)18-17(20)19-16-6-4-5-13(3)11-16;3*1-12(2)14-8-10-15(11-9-14)18-17(20)19-16-7-5-4-6-13(16)3/h5*4-12H,1-3H3,(H2,18,19,20)
InChIKeyBWACUUCMGZJGSA-UHFFFAOYSA-N
XLogP23.81
TPSA205.65 Ų
H-Bond Donors10
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.80
LogP ≤ 523.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991287
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(4-bromo-2-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991649
2-methyl-N-[2-methyl-6-[(4-methylphenyl)carbamoylamino]phenyl]propanamide
CID 46949694
1-(4-propan-2-ylphenyl)-3-(2-sulfanylphenyl)urea
CID 108886268
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586
1-N-(3-methylphenyl)-2-N-(4-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141020
[3-[(2-methylphenyl)carbamoylamino]phenyl]chloranium
CID 148876031
1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991650

Frequently Asked Questions

What is the IUPAC name of tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea (CID 157479666) is tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1.Cc1cccc(NC(=O)Nc2ccc(C(C)C)cc2)c1.Cc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1.Cc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1.Cc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea?
The InChIKey is BWACUUCMGZJGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/5C17H20N2O/c1-12(2)14-6-10-16(11-7-14)19-17(20)18-15-8-4-13(3)5-9-15;1-12(2)14-7-9-15(10-8-14)18-17(20)19-16-6-4-5-13(3)11-16;3*1-12(2)14-8-10-15(11-9-14)18-17(20)19-16-7-5-4-6-13(16)3/h5*4-12H,1-3H3,(H2,18,19,20).
What are the key properties of tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea?
tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea has a molecular weight of 1341.80 g/mol, XLogP of 23.81, 15 rotatable bonds, 10 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 157479666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).