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

C29H30Cl2N4O — CID 10186375

IUPAC1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea
SMILESN#Cc1cccc(-c2ccc(C(CCN3CCCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIInChI=1S/C29H30Cl2N4O/c30-26-16-27(31)18-28(17-26)34-29(36)33-20-25(11-14-35-12-2-1-3-13-35)23-9-7-22(8-10-23)24-6-4-5-21(15-24)19-32/h4-10,15-18,25H,1-3,11-14,20H2,(H2,33,34,36)
InChIKeyKFQLZTUZBWUFQD-UHFFFAOYSA-N
MW521.49 g/mol
LogP7.31
Rot. Bonds8

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

1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 10186375) has the molecular formula C29H30Cl2N4O and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea
PubChem CID10186375
Molecular FormulaC29H30Cl2N4O
Molecular Weight521.49 g/mol
Exact Mass520.18
IUPAC Name1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea
SMILESN#Cc1cccc(-c2ccc(C(CCN3CCCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIInChI=1S/C29H30Cl2N4O/c30-26-16-27(31)18-28(17-26)34-29(36)33-20-25(11-14-35-12-2-1-3-13-35)23-9-7-22(8-10-23)24-6-4-5-21(15-24)19-32/h4-10,15-18,25H,1-3,11-14,20H2,(H2,33,34,36)
InChIKeyKFQLZTUZBWUFQD-UHFFFAOYSA-N
XLogP7.31
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Tetralin_urea analogue (7o)
CID 11691555
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-[[4-[4-(3-Cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10230490
N-(4-chlorophenyl)-N'-{[1-(2,5-dimethylbenzyl)piperidin-4-yl]methyl}urea
CID 22430352
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea (CID 10186375) is 1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea is N#Cc1cccc(-c2ccc(C(CCN3CCCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1.
What is the InChIKey of 1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is KFQLZTUZBWUFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O/c30-26-16-27(31)18-28(17-26)34-29(36)33-20-25(11-14-35-12-2-1-3-13-35)23-9-7-22(8-10-23)24-6-4-5-21(15-24)19-32/h4-10,15-18,25H,1-3,11-14,20H2,(H2,33,34,36).
What are the key properties of 1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea?
1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 521.49 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-cyanophenyl)phenyl]-4-piperidin-1-ylbutyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 10186375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).