1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea

C22H25N3O2 — CID 86943146

IUPAC1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea
SMILESN#Cc1ccc(CNC(=O)NCc2cccc(OC3CCCCC3)c2)cc1
InChIInChI=1S/C22H25N3O2/c23-14-17-9-11-18(12-10-17)15-24-22(26)25-16-19-5-4-8-21(13-19)27-20-6-2-1-3-7-20/h4-5,8-13,20H,1-3,6-7,15-16H2,(H2,24,25,26)
InChIKeyRLMMIMIIUNBANT-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.27
Rot. Bonds6

About 1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea

1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea (PubChem CID 86943146) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea
PubChem CID86943146
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea
SMILESN#Cc1ccc(CNC(=O)NCc2cccc(OC3CCCCC3)c2)cc1
InChIInChI=1S/C22H25N3O2/c23-14-17-9-11-18(12-10-17)15-24-22(26)25-16-19-5-4-8-21(13-19)27-20-6-2-1-3-7-20/h4-5,8-13,20H,1-3,6-7,15-16H2,(H2,24,25,26)
InChIKeyRLMMIMIIUNBANT-UHFFFAOYSA-N
XLogP4.27
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea (CID 86943146) is 1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea is N#Cc1ccc(CNC(=O)NCc2cccc(OC3CCCCC3)c2)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea?
The InChIKey is RLMMIMIIUNBANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c23-14-17-9-11-18(12-10-17)15-24-22(26)25-16-19-5-4-8-21(13-19)27-20-6-2-1-3-7-20/h4-5,8-13,20H,1-3,6-7,15-16H2,(H2,24,25,26).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea?
1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea has a molecular weight of 363.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[(3-cyclohexyloxyphenyl)methyl]urea is sourced from PubChem (CID 86943146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).