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

C28H36N4O — CID 10646964

IUPAC1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cccc(-c3ccnn3C)c2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H36N4O/c1-20-16-21(2)27(22(3)17-20)30-28(33)32(25-12-7-5-6-8-13-25)19-23-10-9-11-24(18-23)26-14-15-29-31(26)4/h9-11,14-18,25H,5-8,12-13,19H2,1-4H3,(H,30,33)
InChIKeyPKGCLZQXBDMHFD-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.77
Rot. Bonds5

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

1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10646964) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10646964
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cccc(-c3ccnn3C)c2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H36N4O/c1-20-16-21(2)27(22(3)17-20)30-28(33)32(25-12-7-5-6-8-13-25)19-23-10-9-11-24(18-23)26-14-15-29-31(26)4/h9-11,14-18,25H,5-8,12-13,19H2,1-4H3,(H,30,33)
InChIKeyPKGCLZQXBDMHFD-UHFFFAOYSA-N
XLogP6.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10646964) is 1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3ccnn3C)c2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is PKGCLZQXBDMHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-20-16-21(2)27(22(3)17-20)30-28(33)32(25-12-7-5-6-8-13-25)19-23-10-9-11-24(18-23)26-14-15-29-31(26)4/h9-11,14-18,25H,5-8,12-13,19H2,1-4H3,(H,30,33).
What are the key properties of 1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 444.62 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10646964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).