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

C20H23Cl2N3O — CID 1259369

IUPAC1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(Cc2ccccc2Cl)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H23Cl2N3O/c21-17-5-3-6-18(12-17)24-20(26)23-13-15-8-10-25(11-9-15)14-16-4-1-2-7-19(16)22/h1-7,12,15H,8-11,13-14H2,(H2,23,24,26)
InChIKeyJNAIIZLBAXRHNN-UHFFFAOYSA-N
MW392.33 g/mol
LogP5.03
Rot. Bonds5

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

1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 1259369) has the molecular formula C20H23Cl2N3O and a molecular weight of 392.33 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID1259369
Molecular FormulaC20H23Cl2N3O
Molecular Weight392.33 g/mol
Exact Mass391.12
IUPAC Name1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(Cc2ccccc2Cl)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H23Cl2N3O/c21-17-5-3-6-18(12-17)24-20(26)23-13-15-8-10-25(11-9-15)14-16-4-1-2-7-19(16)22/h1-7,12,15H,8-11,13-14H2,(H2,23,24,26)
InChIKeyJNAIIZLBAXRHNN-UHFFFAOYSA-N
XLogP5.03
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.33
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea (CID 1259369) is 1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea is O=C(NCC1CCN(Cc2ccccc2Cl)CC1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is JNAIIZLBAXRHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O/c21-17-5-3-6-18(12-17)24-20(26)23-13-15-8-10-25(11-9-15)14-16-4-1-2-7-19(16)22/h1-7,12,15H,8-11,13-14H2,(H2,23,24,26).
What are the key properties of 1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea?
1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 392.33 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 1259369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).