1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea

C28H32N2O3 — CID 19935150

IUPAC1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccccc2)C2CCC(c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C28H32N2O3/c1-32-25-17-18-26(27(19-25)33-2)29-28(31)30(20-21-9-5-3-6-10-21)24-15-13-23(14-16-24)22-11-7-4-8-12-22/h3-12,17-19,23-24H,13-16,20H2,1-2H3,(H,29,31)
InChIKeyQFXRPMURIRIFPO-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.46
Rot. Bonds7

About 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea

1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea (PubChem CID 19935150) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea
PubChem CID19935150
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccccc2)C2CCC(c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C28H32N2O3/c1-32-25-17-18-26(27(19-25)33-2)29-28(31)30(20-21-9-5-3-6-10-21)24-15-13-23(14-16-24)22-11-7-4-8-12-22/h3-12,17-19,23-24H,13-16,20H2,1-2H3,(H,29,31)
InChIKeyQFXRPMURIRIFPO-UHFFFAOYSA-N
XLogP6.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea?
The IUPAC name of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea (CID 19935150) is 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea.
What is the SMILES notation for 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea?
The canonical SMILES for 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea is COc1ccc(NC(=O)N(Cc2ccccc2)C2CCC(c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea?
The InChIKey is QFXRPMURIRIFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-32-25-17-18-26(27(19-25)33-2)29-28(31)30(20-21-9-5-3-6-10-21)24-15-13-23(14-16-24)22-11-7-4-8-12-22/h3-12,17-19,23-24H,13-16,20H2,1-2H3,(H,29,31).
What are the key properties of 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea?
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea has a molecular weight of 444.58 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-phenylcyclohexyl)urea is sourced from PubChem (CID 19935150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).