1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea

C30H34N2O — CID 19936129

IUPAC1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc3c(c2)-c2ccccc2-3)C2CCCCCC2)c(C)c1
InChIInChI=1S/C30H34N2O/c1-20-16-21(2)29(22(3)17-20)31-30(33)32(24-10-6-4-5-7-11-24)19-23-14-15-27-25-12-8-9-13-26(25)28(27)18-23/h8-9,12-18,24H,4-7,10-11,19H2,1-3H3,(H,31,33)
InChIKeyJLKULLFZAIKNDN-UHFFFAOYSA-N
MW438.62 g/mol
LogP8.02
Rot. Bonds4

About 1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea

1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea (PubChem CID 19936129) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
PubChem CID19936129
Molecular FormulaC30H34N2O
Molecular Weight438.62 g/mol
Exact Mass438.27
IUPAC Name1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc3c(c2)-c2ccccc2-3)C2CCCCCC2)c(C)c1
InChIInChI=1S/C30H34N2O/c1-20-16-21(2)29(22(3)17-20)31-30(33)32(24-10-6-4-5-7-11-24)19-23-14-15-27-25-12-8-9-13-26(25)28(27)18-23/h8-9,12-18,24H,4-7,10-11,19H2,1-3H3,(H,31,33)
InChIKeyJLKULLFZAIKNDN-UHFFFAOYSA-N
XLogP8.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea (CID 19936129) is 1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc3c(c2)-c2ccccc2-3)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is JLKULLFZAIKNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O/c1-20-16-21(2)29(22(3)17-20)31-30(33)32(24-10-6-4-5-7-11-24)19-23-14-15-27-25-12-8-9-13-26(25)28(27)18-23/h8-9,12-18,24H,4-7,10-11,19H2,1-3H3,(H,31,33).
What are the key properties of 1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea?
1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 438.62 g/mol, XLogP of 8.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(biphenylen-2-ylmethyl)-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 19936129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).