1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea

C21H26ClN3O — CID 22430385

IUPAC1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NCC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN3O/c1-16-5-2-3-8-20(16)24-21(26)23-14-17-9-11-25(12-10-17)15-18-6-4-7-19(22)13-18/h2-8,13,17H,9-12,14-15H2,1H3,(H2,23,24,26)
InChIKeyJQBFZHZZVOYNEL-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.68
Rot. Bonds5

About 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea

1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea (PubChem CID 22430385) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
PubChem CID22430385
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NCC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN3O/c1-16-5-2-3-8-20(16)24-21(26)23-14-17-9-11-25(12-10-17)15-18-6-4-7-19(22)13-18/h2-8,13,17H,9-12,14-15H2,1H3,(H2,23,24,26)
InChIKeyJQBFZHZZVOYNEL-UHFFFAOYSA-N
XLogP4.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea (CID 22430385) is 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NCC1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea?
The InChIKey is JQBFZHZZVOYNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-16-5-2-3-8-20(16)24-21(26)23-14-17-9-11-25(12-10-17)15-18-6-4-7-19(22)13-18/h2-8,13,17H,9-12,14-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea?
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea has a molecular weight of 371.91 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 22430385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).