1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea

C27H33N3O2 — CID 10622585

IUPAC1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cc(-c3ccccc3)on2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C27H33N3O2/c1-19-15-20(2)26(21(3)16-19)28-27(31)30(24-13-9-4-5-10-14-24)18-23-17-25(32-29-23)22-11-7-6-8-12-22/h6-8,11-12,15-17,24H,4-5,9-10,13-14,18H2,1-3H3,(H,28,31)
InChIKeyCMFHMXLOLFMQBL-UHFFFAOYSA-N
MW431.58 g/mol
LogP7.02
Rot. Bonds5

About 1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea

1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10622585) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10622585
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cc(-c3ccccc3)on2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C27H33N3O2/c1-19-15-20(2)26(21(3)16-19)28-27(31)30(24-13-9-4-5-10-14-24)18-23-17-25(32-29-23)22-11-7-6-8-12-22/h6-8,11-12,15-17,24H,4-5,9-10,13-14,18H2,1-3H3,(H,28,31)
InChIKeyCMFHMXLOLFMQBL-UHFFFAOYSA-N
XLogP7.02
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10622585) is 1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2cc(-c3ccccc3)on2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is CMFHMXLOLFMQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-19-15-20(2)26(21(3)16-19)28-27(31)30(24-13-9-4-5-10-14-24)18-23-17-25(32-29-23)22-11-7-6-8-12-22/h6-8,11-12,15-17,24H,4-5,9-10,13-14,18H2,1-3H3,(H,28,31).
What are the key properties of 1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 431.58 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10622585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).