1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen

C111H163F3N14O3 — CID 160851392

IUPAC1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen
SMILESCC(C)(C)c1ccc(NC(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCN(C3CCCCC3)CC2)cc1.COc1ccc(C(CNCCc2cc(C)cc(C)c2)N2CCN(C3CCCCC3)CC2)cc1.Cc1ccc(CCNCC(c2ccccc2)N2CCN(C)CC2)cc1.Cc1ccc(NC(=O)NCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1.[H][H].[H][H]
InChIInChI=1S/C33H50N4O.C29H43N3O.C27H35F3N4O.C22H31N3.2H2/c1-32(2,3)26-14-12-25(13-15-26)30(37-22-20-36(21-23-37)29-10-8-7-9-11-29)24-34-31(38)35-28-18-16-27(17-19-28)33(4,5)6;1-23-19-24(2)21-25(20-23)13-14-30-22-29(26-9-11-28(33-3)12-10-26)32-17-15-31(16-18-32)27-7-5-4-6-8-27;1-20-7-13-23(14-8-20)32-26(35)31-19-25(21-9-11-22(12-10-21)27(28,29)30)34-17-15-33(16-18-34)24-5-3-2-4-6-24;1-19-8-10-20(11-9-19)12-13-23-18-22(21-6-4-3-5-7-21)25-16-14-24(2)15-17-25;;/h12-19,29-30H,7-11,20-24H2,1-6H3,(H2,34,35,38);9-12,19-21,27,29-30H,4-8,13-18,22H2,1-3H3;7-14,24-25H,2-6,15-19H2,1H3,(H2,31,32,35);3-11,22-23H,12-18H2,1-2H3;2*1H
InChIKeySJHPMOXQPMZYPH-UHFFFAOYSA-N
MW1798.61 g/mol
LogP21.67
Rot. Bonds28

About 1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen

1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen (PubChem CID 160851392) has the molecular formula C111H163F3N14O3 and a molecular weight of 1798.61 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen
PubChem CID160851392
Molecular FormulaC111H163F3N14O3
Molecular Weight1798.61 g/mol
Exact Mass1797.30
IUPAC Name1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen
SMILESCC(C)(C)c1ccc(NC(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCN(C3CCCCC3)CC2)cc1.COc1ccc(C(CNCCc2cc(C)cc(C)c2)N2CCN(C3CCCCC3)CC2)cc1.Cc1ccc(CCNCC(c2ccccc2)N2CCN(C)CC2)cc1.Cc1ccc(NC(=O)NCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1.[H][H].[H][H]
InChIInChI=1S/C33H50N4O.C29H43N3O.C27H35F3N4O.C22H31N3.2H2/c1-32(2,3)26-14-12-25(13-15-26)30(37-22-20-36(21-23-37)29-10-8-7-9-11-29)24-34-31(38)35-28-18-16-27(17-19-28)33(4,5)6;1-23-19-24(2)21-25(20-23)13-14-30-22-29(26-9-11-28(33-3)12-10-26)32-17-15-31(16-18-32)27-7-5-4-6-8-27;1-20-7-13-23(14-8-20)32-26(35)31-19-25(21-9-11-22(12-10-21)27(28,29)30)34-17-15-33(16-18-34)24-5-3-2-4-6-24;1-19-8-10-20(11-9-19)12-13-23-18-22(21-6-4-3-5-7-21)25-16-14-24(2)15-17-25;;/h12-19,29-30H,7-11,20-24H2,1-6H3,(H2,34,35,38);9-12,19-21,27,29-30H,4-8,13-18,22H2,1-3H3;7-14,24-25H,2-6,15-19H2,1H3,(H2,31,32,35);3-11,22-23H,12-18H2,1-2H3;2*1H
InChIKeySJHPMOXQPMZYPH-UHFFFAOYSA-N
XLogP21.67
TPSA141.47 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001798.61
LogP ≤ 521.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen with MolForge

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Related Compounds

1-(4-tert-Butyl-phenyl)-3-[2-(4-cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-urea
CID 44401032
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 44400973
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-(4-fluoro-phenyl)-urea
CID 44401055
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-p-tolyl-urea
CID 44401067
(1R,5S)-7-[4-(4-methoxyphenyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
CID 60185450
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[2-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylethyl]urea
CID 21994318
(3R,4R)-4-[4-(3,5-difluorophenyl)phenyl]-N-(3-methoxyphenyl)-3-[(3-methoxyphenyl)carbamoylamino]piperidine-1-carboxamide
CID 25115511
1-{[4-(Methoxy)phenyl]methyl}-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-quinazolinone
CID 69232807
1-[(4-Methoxyphenyl)methyl]-1-(4-phenylcyclohexyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 132090961
1-[[4-[3-Amino-2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-3-fluorophenyl]carbamoyl]-3-(3-fluorophenyl)-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea
CID 138460233
1-[[4-[4-[(Cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 139943738
N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide;N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 142899247

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen (CID 160851392) is 1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen is CC(C)(C)c1ccc(NC(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCN(C3CCCCC3)CC2)cc1.COc1ccc(C(CNCCc2cc(C)cc(C)c2)N2CCN(C3CCCCC3)CC2)cc1.Cc1ccc(CCNCC(c2ccccc2)N2CCN(C)CC2)cc1.Cc1ccc(NC(=O)NCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1.[H][H].[H][H].
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen?
The InChIKey is SJHPMOXQPMZYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4O.C29H43N3O.C27H35F3N4O.C22H31N3.2H2/c1-32(2,3)26-14-12-25(13-15-26)30(37-22-20-36(21-23-37)29-10-8-7-9-11-29)24-34-31(38)35-28-18-16-27(17-19-28)33(4,5)6;1-23-19-24(2)21-25(20-23)13-14-30-22-29(26-9-11-28(33-3)12-10-26)32-17-15-31(16-18-32)27-7-5-4-6-8-27;1-20-7-13-23(14-8-20)32-26(35)31-19-25(21-9-11-22(12-10-21)27(28,29)30)34-17-15-33(16-18-34)24-5-3-2-4-6-24;1-19-8-10-20(11-9-19)12-13-23-18-22(21-6-4-3-5-7-21)25-16-14-24(2)15-17-25;;/h12-19,29-30H,7-11,20-24H2,1-6H3,(H2,34,35,38);9-12,19-21,27,29-30H,4-8,13-18,22H2,1-3H3;7-14,24-25H,2-6,15-19H2,1H3,(H2,31,32,35);3-11,22-23H,12-18H2,1-2H3;2*1H.
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen?
1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen has a molecular weight of 1798.61 g/mol, XLogP of 21.67, 28 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-(4-tert-butylphenyl)-2-(4-cyclohexylpiperazin-1-yl)ethyl]urea;2-(4-cyclohexylpiperazin-1-yl)-N-[2-(3,5-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(4-methylphenyl)urea;N-[2-(4-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-phenylethanamine;molecular hydrogen is sourced from PubChem (CID 160851392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).