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

C22H28ClN3O3 — CID 2984270

IUPAC1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCOc1ccc(OC)c(CN2CCC(CNC(=O)Nc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H28ClN3O3/c1-28-20-6-7-21(29-2)17(12-20)15-26-10-8-16(9-11-26)14-24-22(27)25-19-5-3-4-18(23)13-19/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H2,24,25,27)
InChIKeyREICQRPQROQVNW-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.39
Rot. Bonds7

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

1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 2984270) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID2984270
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCOc1ccc(OC)c(CN2CCC(CNC(=O)Nc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H28ClN3O3/c1-28-20-6-7-21(29-2)17(12-20)15-26-10-8-16(9-11-26)14-24-22(27)25-19-5-3-4-18(23)13-19/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H2,24,25,27)
InChIKeyREICQRPQROQVNW-UHFFFAOYSA-N
XLogP4.39
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea (CID 2984270) is 1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea is COc1ccc(OC)c(CN2CCC(CNC(=O)Nc3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is REICQRPQROQVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-28-20-6-7-21(29-2)17(12-20)15-26-10-8-16(9-11-26)14-24-22(27)25-19-5-3-4-18(23)13-19/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea?
1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 417.94 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 2984270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).