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

C39H46N2O2 — CID 19935205

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccccc1OCc1ccccc1)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C39H46N2O2/c1-28(2)35-19-13-20-36(29(3)4)38(35)40-39(42)41(34-24-22-32(23-25-34)31-16-9-6-10-17-31)26-33-18-11-12-21-37(33)43-27-30-14-7-5-8-15-30/h5-21,28-29,32,34H,22-27H2,1-4H3,(H,40,42)
InChIKeyMVFQWSDXCQOUCU-UHFFFAOYSA-N
MW574.81 g/mol
LogP10.27
Rot. Bonds10

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

3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea (PubChem CID 19935205) has the molecular formula C39H46N2O2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea
PubChem CID19935205
Molecular FormulaC39H46N2O2
Molecular Weight574.81 g/mol
Exact Mass574.36
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccccc1OCc1ccccc1)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C39H46N2O2/c1-28(2)35-19-13-20-36(29(3)4)38(35)40-39(42)41(34-24-22-32(23-25-34)31-16-9-6-10-17-31)26-33-18-11-12-21-37(33)43-27-30-14-7-5-8-15-30/h5-21,28-29,32,34H,22-27H2,1-4H3,(H,40,42)
InChIKeyMVFQWSDXCQOUCU-UHFFFAOYSA-N
XLogP10.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea (CID 19935205) is 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccccc1OCc1ccccc1)C1CCC(c2ccccc2)CC1.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea?
The InChIKey is MVFQWSDXCQOUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O2/c1-28(2)35-19-13-20-36(29(3)4)38(35)40-39(42)41(34-24-22-32(23-25-34)31-16-9-6-10-17-31)26-33-18-11-12-21-37(33)43-27-30-14-7-5-8-15-30/h5-21,28-29,32,34H,22-27H2,1-4H3,(H,40,42).
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea?
3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea has a molecular weight of 574.81 g/mol, XLogP of 10.27, 10 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-phenylcyclohexyl)-1-[(2-phenylmethoxyphenyl)methyl]urea is sourced from PubChem (CID 19935205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).