3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea

C34H44N2O3 — CID 10369669

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea
SMILESCOc1ccccc1C1(CN(Cc2ccc(O)cc2)C(=O)Nc2c(C(C)C)cccc2C(C)C)CCCCC1
InChIInChI=1S/C34H44N2O3/c1-24(2)28-12-11-13-29(25(3)4)32(28)35-33(38)36(22-26-16-18-27(37)19-17-26)23-34(20-9-6-10-21-34)30-14-7-8-15-31(30)39-5/h7-8,11-19,24-25,37H,6,9-10,20-23H2,1-5H3,(H,35,38)
InChIKeyKNPNHODUGHCFCG-UHFFFAOYSA-N
MW528.74 g/mol
LogP8.58
Rot. Bonds9

About 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea

3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea (PubChem CID 10369669) has the molecular formula C34H44N2O3 and a molecular weight of 528.74 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea
PubChem CID10369669
Molecular FormulaC34H44N2O3
Molecular Weight528.74 g/mol
Exact Mass528.34
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea
SMILESCOc1ccccc1C1(CN(Cc2ccc(O)cc2)C(=O)Nc2c(C(C)C)cccc2C(C)C)CCCCC1
InChIInChI=1S/C34H44N2O3/c1-24(2)28-12-11-13-29(25(3)4)32(28)35-33(38)36(22-26-16-18-27(37)19-17-26)23-34(20-9-6-10-21-34)30-14-7-8-15-31(30)39-5/h7-8,11-19,24-25,37H,6,9-10,20-23H2,1-5H3,(H,35,38)
InChIKeyKNPNHODUGHCFCG-UHFFFAOYSA-N
XLogP8.58
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea (CID 10369669) is 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea is COc1ccccc1C1(CN(Cc2ccc(O)cc2)C(=O)Nc2c(C(C)C)cccc2C(C)C)CCCCC1.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea?
The InChIKey is KNPNHODUGHCFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O3/c1-24(2)28-12-11-13-29(25(3)4)32(28)35-33(38)36(22-26-16-18-27(37)19-17-26)23-34(20-9-6-10-21-34)30-14-7-8-15-31(30)39-5/h7-8,11-19,24-25,37H,6,9-10,20-23H2,1-5H3,(H,35,38).
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea?
3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea has a molecular weight of 528.74 g/mol, XLogP of 8.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea is sourced from PubChem (CID 10369669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).