1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea

C29H31N3O2 — CID 67703235

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea
SMILESCc1ccccc1-c1nc(-c2ccccc2)oc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H31N3O2/c1-18(2)22-16-11-17-23(19(3)4)25(22)31-29(33)32-28-26(24-15-10-9-12-20(24)5)30-27(34-28)21-13-7-6-8-14-21/h6-19H,1-5H3,(H2,31,32,33)
InChIKeyMASGUYCOYHSJPM-UHFFFAOYSA-N
MW453.59 g/mol
LogP8.21
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea (PubChem CID 67703235) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea
PubChem CID67703235
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea
SMILESCc1ccccc1-c1nc(-c2ccccc2)oc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H31N3O2/c1-18(2)22-16-11-17-23(19(3)4)25(22)31-29(33)32-28-26(24-15-10-9-12-20(24)5)30-27(34-28)21-13-7-6-8-14-21/h6-19H,1-5H3,(H2,31,32,33)
InChIKeyMASGUYCOYHSJPM-UHFFFAOYSA-N
XLogP8.21
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-(2-methyl-6-propan-2-ylphenyl)-3-(5-phenyl-1,2-oxazol-3-yl)urea
CID 108812503
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727437
N-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]acetamide
CID 139917835
1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 18981995
N-(2-methyl-6-propan-2-ylphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 51261863
N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682940
1-[4-(3-chlorophenyl)-2-phenylpyrimidin-5-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 18981986
1-(2-methyl-6-propan-2-ylphenyl)-3-pyridin-2-ylurea
CID 110491803
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
N-[4-(2,6-dichlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-2-(2-hydroxy-4-methylphenyl)benzamide
CID 139917941
2-methyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62670099

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea (CID 67703235) is 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea is Cc1ccccc1-c1nc(-c2ccccc2)oc1NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea?
The InChIKey is MASGUYCOYHSJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-18(2)22-16-11-17-23(19(3)4)25(22)31-29(33)32-28-26(24-15-10-9-12-20(24)5)30-27(34-28)21-13-7-6-8-14-21/h6-19H,1-5H3,(H2,31,32,33).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea has a molecular weight of 453.59 g/mol, XLogP of 8.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[4-(2-methylphenyl)-2-phenyl-1,3-oxazol-5-yl]urea is sourced from PubChem (CID 67703235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).