1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea

C21H25Cl2N3O — CID 15989508

IUPAC1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C21H25Cl2N3O/c1-15-5-6-19(12-20(15)23)25-21(27)24-13-16-7-9-26(10-8-16)14-17-3-2-4-18(22)11-17/h2-6,11-12,16H,7-10,13-14H2,1H3,(H2,24,25,27)
InChIKeyZKSQEVKHZNUREQ-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.34
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea

1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 15989508) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID15989508
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C21H25Cl2N3O/c1-15-5-6-19(12-20(15)23)25-21(27)24-13-16-7-9-26(10-8-16)14-17-3-2-4-18(22)11-17/h2-6,11-12,16H,7-10,13-14H2,1H3,(H2,24,25,27)
InChIKeyZKSQEVKHZNUREQ-UHFFFAOYSA-N
XLogP5.34
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea (CID 15989508) is 1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea is Cc1ccc(NC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is ZKSQEVKHZNUREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c1-15-5-6-19(12-20(15)23)25-21(27)24-13-16-7-9-26(10-8-16)14-17-3-2-4-18(22)11-17/h2-6,11-12,16H,7-10,13-14H2,1H3,(H2,24,25,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea?
1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 406.36 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 15989508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).