1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea

C22H27Cl2N3O — CID 20714103

IUPAC1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(C)c1CN1CCCC(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H27Cl2N3O/c1-15-5-3-7-21(26-22(28)25-2)18(15)14-27-10-4-6-17(13-27)11-16-8-9-19(23)20(24)12-16/h3,5,7-9,12,17H,4,6,10-11,13-14H2,1-2H3,(H2,25,26,28)
InChIKeyREBINLZOSTYGPD-UHFFFAOYSA-N
MW420.38 g/mol
LogP5.51
Rot. Bonds5

About 1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea

1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea (PubChem CID 20714103) has the molecular formula C22H27Cl2N3O and a molecular weight of 420.38 g/mol. Its IUPAC name is 1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea
PubChem CID20714103
Molecular FormulaC22H27Cl2N3O
Molecular Weight420.38 g/mol
Exact Mass419.15
IUPAC Name1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(C)c1CN1CCCC(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H27Cl2N3O/c1-15-5-3-7-21(26-22(28)25-2)18(15)14-27-10-4-6-17(13-27)11-16-8-9-19(23)20(24)12-16/h3,5,7-9,12,17H,4,6,10-11,13-14H2,1-2H3,(H2,25,26,28)
InChIKeyREBINLZOSTYGPD-UHFFFAOYSA-N
XLogP5.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea?
The IUPAC name of 1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea (CID 20714103) is 1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea.
What is the SMILES notation for 1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea?
The canonical SMILES for 1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea is CNC(=O)Nc1cccc(C)c1CN1CCCC(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea?
The InChIKey is REBINLZOSTYGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O/c1-15-5-3-7-21(26-22(28)25-2)18(15)14-27-10-4-6-17(13-27)11-16-8-9-19(23)20(24)12-16/h3,5,7-9,12,17H,4,6,10-11,13-14H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea?
1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea has a molecular weight of 420.38 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea is sourced from PubChem (CID 20714103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).