1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea

C29H30Cl2N4O2 — CID 10230490

IUPAC1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
SMILESCOCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H30Cl2N4O2/c1-37-14-13-35-11-9-29(10-12-35,20-33-28(36)34-27-17-25(30)16-26(31)18-27)24-7-5-22(6-8-24)23-4-2-3-21(15-23)19-32/h2-8,15-18H,9-14,20H2,1H3,(H2,33,34,36)
InChIKeyRKYOBOGLUSDEKD-UHFFFAOYSA-N
MW537.49 g/mol
LogP6.33
Rot. Bonds8

About 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea

1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 10230490) has the molecular formula C29H30Cl2N4O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
PubChem CID10230490
Molecular FormulaC29H30Cl2N4O2
Molecular Weight537.49 g/mol
Exact Mass536.17
IUPAC Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
SMILESCOCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H30Cl2N4O2/c1-37-14-13-35-11-9-29(10-12-35,20-33-28(36)34-27-17-25(30)16-26(31)18-27)24-7-5-22(6-8-24)23-4-2-3-21(15-23)19-32/h2-8,15-18H,9-14,20H2,1H3,(H2,33,34,36)
InChIKeyRKYOBOGLUSDEKD-UHFFFAOYSA-N
XLogP6.33
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3''-Cyano-biphenyl-4-yl)-1-cyclopropylmethyl-piperidin-4-ylmethyl]-3-(3,5-dichloro-phenyl)-urea
CID 9915039
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118862
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118863
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
CID 10186594
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10209344
1-(3-Chloro-4-fluorophenyl)-3-(2-(3''-cyanobiphenyl-4-yl)-4-(dimethylamino)butyl)urea
CID 10226765
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10115919
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10117415
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10140707
1-(3,5-Dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
CID 10141528
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10142124
1-[[4-[4-(3-Chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10164110

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea (CID 10230490) is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea is COCCN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is RKYOBOGLUSDEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O2/c1-37-14-13-35-11-9-29(10-12-35,20-33-28(36)34-27-17-25(30)16-26(31)18-27)24-7-5-22(6-8-24)23-4-2-3-21(15-23)19-32/h2-8,15-18H,9-14,20H2,1H3,(H2,33,34,36).
What are the key properties of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea?
1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 537.49 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 10230490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).