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

C26H34N6O — CID 10647055

IUPAC1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cccc(-c3nnn(C)n3)c2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C26H34N6O/c1-18-14-19(2)24(20(3)15-18)27-26(33)32(23-12-7-5-6-8-13-23)17-21-10-9-11-22(16-21)25-28-30-31(4)29-25/h9-11,14-16,23H,5-8,12-13,17H2,1-4H3,(H,27,33)
InChIKeySOBPTSWFDOONSE-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.56
Rot. Bonds5

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

1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10647055) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10647055
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cccc(-c3nnn(C)n3)c2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C26H34N6O/c1-18-14-19(2)24(20(3)15-18)27-26(33)32(23-12-7-5-6-8-13-23)17-21-10-9-11-22(16-21)25-28-30-31(4)29-25/h9-11,14-16,23H,5-8,12-13,17H2,1-4H3,(H,27,33)
InChIKeySOBPTSWFDOONSE-UHFFFAOYSA-N
XLogP5.56
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10647055) is 1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3nnn(C)n3)c2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is SOBPTSWFDOONSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-18-14-19(2)24(20(3)15-18)27-26(33)32(23-12-7-5-6-8-13-23)17-21-10-9-11-22(16-21)25-28-30-31(4)29-25/h9-11,14-16,23H,5-8,12-13,17H2,1-4H3,(H,27,33).
What are the key properties of 1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 446.60 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[[3-(2-methyltetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10647055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).