1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea

C26H28ClN3O2 — CID 134801212

IUPAC1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea
SMILESCOc1cccc(-c2ccc(CN3CCCC(NC(=O)Nc4ccc(Cl)cc4)C3)cc2)c1
InChIInChI=1S/C26H28ClN3O2/c1-32-25-6-2-4-21(16-25)20-9-7-19(8-10-20)17-30-15-3-5-24(18-30)29-26(31)28-23-13-11-22(27)12-14-23/h2,4,6-14,16,24H,3,5,15,17-18H2,1H3,(H2,28,29,31)
InChIKeyTXGMRETVSHQUSD-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.80
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea

1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea (PubChem CID 134801212) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea
PubChem CID134801212
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea
SMILESCOc1cccc(-c2ccc(CN3CCCC(NC(=O)Nc4ccc(Cl)cc4)C3)cc2)c1
InChIInChI=1S/C26H28ClN3O2/c1-32-25-6-2-4-21(16-25)20-9-7-19(8-10-20)17-30-15-3-5-24(18-30)29-26(31)28-23-13-11-22(27)12-14-23/h2,4,6-14,16,24H,3,5,15,17-18H2,1H3,(H2,28,29,31)
InChIKeyTXGMRETVSHQUSD-UHFFFAOYSA-N
XLogP5.80
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea (CID 134801212) is 1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea is COc1cccc(-c2ccc(CN3CCCC(NC(=O)Nc4ccc(Cl)cc4)C3)cc2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea?
The InChIKey is TXGMRETVSHQUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-32-25-6-2-4-21(16-25)20-9-7-19(8-10-20)17-30-15-3-5-24(18-30)29-26(31)28-23-13-11-22(27)12-14-23/h2,4,6-14,16,24H,3,5,15,17-18H2,1H3,(H2,28,29,31).
What are the key properties of 1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea has a molecular weight of 449.98 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea is sourced from PubChem (CID 134801212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).