1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C28H46N2O3 — CID 19781977

About 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 19781977) has the molecular formula C28H46N2O3 and a molecular weight of 458.69 g/mol. Its IUPAC name is 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 19781977
• Molecular Formula: C28H46N2O3
• Molecular Weight: 458.69 g/mol
• Exact Mass: 458.35
• IUPAC Name: 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CCC1(CC)COC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)(C2CCCCC2)OC1
• InChI: InChI=1S/C28H46N2O3/c1-7-27(8-2)18-32-28(33-19-27,22-13-10-9-11-14-22)17-29-26(31)30-25-23(20(3)4)15-12-16-24(25)21(5)6/h12,15-16,20-22H,7-11,13-14,17-19H2,1-6H3,(H2,29,30,31)
• InChIKey: IMWQIYDQVSYKHP-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.69
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 19781977) is 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCC1(CC)COC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)(C2CCCCC2)OC1.

What is the InChIKey of 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is IMWQIYDQVSYKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O3/c1-7-27(8-2)18-32-28(33-19-27,22-13-10-9-11-14-22)17-29-26(31)30-25-23(20(3)4)15-12-16-24(25)21(5)6/h12,15-16,20-22H,7-11,13-14,17-19H2,1-6H3,(H2,29,30,31).

What are the key properties of 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 458.69 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-cyclohexyl-5,5-diethyl-1,3-dioxan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 19781977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).