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

C23H30ClN3O — CID 22430462

IUPAC1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)Nc3cccc(Cl)c3C)CC2)c1
InChIInChI=1S/C23H30ClN3O/c1-16-7-8-17(2)20(13-16)15-27-11-9-19(10-12-27)14-25-23(28)26-22-6-4-5-21(24)18(22)3/h4-8,13,19H,9-12,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyBYTYTAJKQMBGNK-UHFFFAOYSA-N
MW399.97 g/mol
LogP5.30
Rot. Bonds5

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

1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 22430462) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID22430462
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)Nc3cccc(Cl)c3C)CC2)c1
InChIInChI=1S/C23H30ClN3O/c1-16-7-8-17(2)20(13-16)15-27-11-9-19(10-12-27)14-25-23(28)26-22-6-4-5-21(24)18(22)3/h4-8,13,19H,9-12,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyBYTYTAJKQMBGNK-UHFFFAOYSA-N
XLogP5.30
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea (CID 22430462) is 1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea is Cc1ccc(C)c(CN2CCC(CNC(=O)Nc3cccc(Cl)c3C)CC2)c1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is BYTYTAJKQMBGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-16-7-8-17(2)20(13-16)15-27-11-9-19(10-12-27)14-25-23(28)26-22-6-4-5-21(24)18(22)3/h4-8,13,19H,9-12,14-15H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 399.97 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 22430462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).