1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea

C81H111Cl4F3N12O3 — CID 161498356

IUPAC1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea
SMILESCN(C)c1ccc(C(CNC(=O)Nc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1.COc1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1.Cc1cc(C)cc(NC(=O)NC(C)C(CC(C)C)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C28H38F3N3O.C27H37Cl2N5O.C26H36Cl2N4O/c1-35-26-13-7-22(8-14-26)15-16-32-21-27(23-9-11-24(12-10-23)28(29,30)31)34-19-17-33(18-20-34)25-5-3-2-4-6-25;1-32(2)24-10-8-20(9-11-24)26(19-30-27(35)31-23-17-21(28)16-22(29)18-23)34-14-12-33(13-15-34)25-6-4-3-5-7-25;1-17(2)12-25(20(5)29-26(33)30-21-14-18(3)13-19(4)15-21)32-10-8-31(9-11-32)22-6-7-23(27)24(28)16-22/h7-14,25,27,32H,2-6,15-21H2,1H3;8-11,16-18,25-26H,3-7,12-15,19H2,1-2H3,(H2,30,31,35);6-7,13-17,20,25H,8-12H2,1-5H3,(H2,29,30,33)
InChIKeyWGMYAKYXVJVNJG-UHFFFAOYSA-N
MW1499.67 g/mol
LogP17.77
Rot. Bonds23

About 1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea

1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea (PubChem CID 161498356) has the molecular formula C81H111Cl4F3N12O3 and a molecular weight of 1499.67 g/mol. Its IUPAC name is 1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea
PubChem CID161498356
Molecular FormulaC81H111Cl4F3N12O3
Molecular Weight1499.67 g/mol
Exact Mass1496.76
IUPAC Name1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea
SMILESCN(C)c1ccc(C(CNC(=O)Nc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1.COc1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1.Cc1cc(C)cc(NC(=O)NC(C)C(CC(C)C)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C28H38F3N3O.C27H37Cl2N5O.C26H36Cl2N4O/c1-35-26-13-7-22(8-14-26)15-16-32-21-27(23-9-11-24(12-10-23)28(29,30)31)34-19-17-33(18-20-34)25-5-3-2-4-6-25;1-32(2)24-10-8-20(9-11-24)26(19-30-27(35)31-23-17-21(28)16-22(29)18-23)34-14-12-33(13-15-34)25-6-4-3-5-7-25;1-17(2)12-25(20(5)29-26(33)30-21-14-18(3)13-19(4)15-21)32-10-8-31(9-11-32)22-6-7-23(27)24(28)16-22/h7-14,25,27,32H,2-6,15-21H2,1H3;8-11,16-18,25-26H,3-7,12-15,19H2,1-2H3,(H2,30,31,35);6-7,13-17,20,25H,8-12H2,1-5H3,(H2,29,30,33)
InChIKeyWGMYAKYXVJVNJG-UHFFFAOYSA-N
XLogP17.77
TPSA126.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.67
LogP ≤ 517.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea with MolForge

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Related Compounds

1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen
CID 157052635
2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-(2-methoxyphenyl)ethanamine;2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]ethanamine;1-(4-methylphenyl)-3-[2-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]urea;molecular hydrogen
CID 158735521
1-[2-(4-Tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-4-methylpentyl]-3-(3,5-dichlorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea;molecular hydrogen
CID 158953660
2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(4-fluorophenyl)urea;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea;1-[2-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)urea
CID 160070004
1-(4-tert-butylphenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(4-methylphenyl)urea
CID 161704646
2-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)ethanamine;1-(4-tert-butylphenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]-2-phenylethanamine;molecular hydrogen
CID 158469434
1-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[4-(dimethylamino)phenyl]urea;2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)-N-[2-(2-methoxyphenyl)ethyl]ethanamine;2-(4-tert-butylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylpiperazin-1-yl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-(3,5-dichlorophenyl)urea;molecular hydrogen
CID 159130059
2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dichlorophenyl)ethyl]ethanamine;2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)-N-(2-phenylethyl)ethanamine;1-(4-fluorophenyl)-3-[2-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]urea;2-(4-methoxyphenyl)-N-[2-(4-methylphenyl)ethyl]-2-(4-phenylpiperazin-1-yl)ethanamine;molecular hydrogen
CID 159968000
2-(4-tert-butylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylpiperazin-1-yl)ethanamine;1-(4-chlorophenyl)-3-[2-(4-cyclohexylpiperazin-1-yl)-3,4-dimethylpentyl]urea;1-[2-(4-cyclohexylpiperazin-1-yl)-3,4-dimethylpentyl]-3-(3,5-dichlorophenyl)urea
CID 162200010

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea (CID 161498356) is 1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea is CN(C)c1ccc(C(CNC(=O)Nc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1.COc1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1.Cc1cc(C)cc(NC(=O)NC(C)C(CC(C)C)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is WGMYAKYXVJVNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O.C27H37Cl2N5O.C26H36Cl2N4O/c1-35-26-13-7-22(8-14-26)15-16-32-21-27(23-9-11-24(12-10-23)28(29,30)31)34-19-17-33(18-20-34)25-5-3-2-4-6-25;1-32(2)24-10-8-20(9-11-24)26(19-30-27(35)31-23-17-21(28)16-22(29)18-23)34-14-12-33(13-15-34)25-6-4-3-5-7-25;1-17(2)12-25(20(5)29-26(33)30-21-14-18(3)13-19(4)15-21)32-10-8-31(9-11-32)22-6-7-23(27)24(28)16-22/h7-14,25,27,32H,2-6,15-21H2,1H3;8-11,16-18,25-26H,3-7,12-15,19H2,1-2H3,(H2,30,31,35);6-7,13-17,20,25H,8-12H2,1-5H3,(H2,29,30,33).
What are the key properties of 1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea?
1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 1499.67 g/mol, XLogP of 17.77, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(3,5-dichlorophenyl)urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-methylhexan-2-yl]-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 161498356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).