3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea

C38H52N2O2 — CID 19935039

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea
SMILESCCCCCCOc1ccc(CN(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C38H52N2O2/c1-6-7-8-12-26-42-34-24-18-30(19-25-34)27-40(33-22-20-32(21-23-33)31-14-10-9-11-15-31)38(41)39-37-35(28(2)3)16-13-17-36(37)29(4)5/h9-11,13-19,24-25,28-29,32-33H,6-8,12,20-23,26-27H2,1-5H3,(H,39,41)
InChIKeyNCSJHIYOCHHVBE-UHFFFAOYSA-N
MW568.85 g/mol
LogP10.65
Rot. Bonds13

About 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea

3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea (PubChem CID 19935039) has the molecular formula C38H52N2O2 and a molecular weight of 568.85 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea
PubChem CID19935039
Molecular FormulaC38H52N2O2
Molecular Weight568.85 g/mol
Exact Mass568.40
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea
SMILESCCCCCCOc1ccc(CN(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C38H52N2O2/c1-6-7-8-12-26-42-34-24-18-30(19-25-34)27-40(33-22-20-32(21-23-33)31-14-10-9-11-15-31)38(41)39-37-35(28(2)3)16-13-17-36(37)29(4)5/h9-11,13-19,24-25,28-29,32-33H,6-8,12,20-23,26-27H2,1-5H3,(H,39,41)
InChIKeyNCSJHIYOCHHVBE-UHFFFAOYSA-N
XLogP10.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.85
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea (CID 19935039) is 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea is CCCCCCOc1ccc(CN(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCC(c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea?
The InChIKey is NCSJHIYOCHHVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O2/c1-6-7-8-12-26-42-34-24-18-30(19-25-34)27-40(33-22-20-32(21-23-33)31-14-10-9-11-15-31)38(41)39-37-35(28(2)3)16-13-17-36(37)29(4)5/h9-11,13-19,24-25,28-29,32-33H,6-8,12,20-23,26-27H2,1-5H3,(H,39,41).
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea?
3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea has a molecular weight of 568.85 g/mol, XLogP of 10.65, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hexoxyphenyl)methyl]-1-(4-phenylcyclohexyl)urea is sourced from PubChem (CID 19935039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).