1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea

C22H28ClN3O — CID 22430352

IUPAC1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H28ClN3O/c1-16-3-4-17(2)19(13-16)15-26-11-9-18(10-12-26)14-24-22(27)25-21-7-5-20(23)6-8-21/h3-8,13,18H,9-12,14-15H2,1-2H3,(H2,24,25,27)
InChIKeyBPNWZOOFDOGXHI-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.99
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea

1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 22430352) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID22430352
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H28ClN3O/c1-16-3-4-17(2)19(13-16)15-26-11-9-18(10-12-26)14-24-22(27)25-21-7-5-20(23)6-8-21/h3-8,13,18H,9-12,14-15H2,1-2H3,(H2,24,25,27)
InChIKeyBPNWZOOFDOGXHI-UHFFFAOYSA-N
XLogP4.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea (CID 22430352) is 1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea is Cc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is BPNWZOOFDOGXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-16-3-4-17(2)19(13-16)15-26-11-9-18(10-12-26)14-24-22(27)25-21-7-5-20(23)6-8-21/h3-8,13,18H,9-12,14-15H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 385.94 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 22430352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).