pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride

C163H214Cl9F6N19O16 — CID 161405409

IUPACpentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride
SMILESCCOC(=O)N(O)CCC#Cc1ccc(OCCN2CCN(C)CC2)cc1.CN1CCN(CCCCOc2ccc(CCCCN(O)C(N)=O)cc2)CC1.CN1CCN(CCCCOc2ccc(CCCCN(O)C(N)=O)cc2)CC1.CN1CCN(CCOc2ccc(CCCCN(O)C(N)=O)cc2C(F)(F)F)CC1.CN1CCN(CCOc2ccc(CCCCN(O)C(N)=O)cc2C(F)(F)F)CC1.Cl.Cl.Cl.Cl.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/2C20H34N4O3.C20H29N3O4.2C19H29F3N4O3.5C13H11Cl.4ClH/c2*1-22-13-15-23(16-14-22)11-4-5-17-27-19-9-7-18(8-10-19)6-2-3-12-24(26)20(21)25;1-3-26-20(24)23(25)11-5-4-6-18-7-9-19(10-8-18)27-17-16-22-14-12-21(2)13-15-22;2*1-24-8-10-25(11-9-24)12-13-29-17-6-5-15(14-16(17)19(20,21)22)4-2-3-7-26(28)18(23)27;5*14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;;;;/h2*7-10,26H,2-6,11-17H2,1H3,(H2,21,25);7-10,25H,3,5,11-17H2,1-2H3;2*5-6,14,28H,2-4,7-13H2,1H3,(H2,23,27);5*1-9H,10H2;4*1H
InChIKeyDANDFFUIPMTSOP-UHFFFAOYSA-N
MW3128.69 g/mol
LogP32.46
Rot. Bonds57

About pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride

pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride (PubChem CID 161405409) has the molecular formula C163H214Cl9F6N19O16 and a molecular weight of 3128.69 g/mol. Its IUPAC name is pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride.

Molecular Properties

Compound Namepentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride
PubChem CID161405409
Molecular FormulaC163H214Cl9F6N19O16
Molecular Weight3128.69 g/mol
Exact Mass3122.36
IUPAC Namepentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride
SMILESCCOC(=O)N(O)CCC#Cc1ccc(OCCN2CCN(C)CC2)cc1.CN1CCN(CCCCOc2ccc(CCCCN(O)C(N)=O)cc2)CC1.CN1CCN(CCCCOc2ccc(CCCCN(O)C(N)=O)cc2)CC1.CN1CCN(CCOc2ccc(CCCCN(O)C(N)=O)cc2C(F)(F)F)CC1.CN1CCN(CCOc2ccc(CCCCN(O)C(N)=O)cc2C(F)(F)F)CC1.Cl.Cl.Cl.Cl.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/2C20H34N4O3.C20H29N3O4.2C19H29F3N4O3.5C13H11Cl.4ClH/c2*1-22-13-15-23(16-14-22)11-4-5-17-27-19-9-7-18(8-10-19)6-2-3-12-24(26)20(21)25;1-3-26-20(24)23(25)11-5-4-6-18-7-9-19(10-8-18)27-17-16-22-14-12-21(2)13-15-22;2*1-24-8-10-25(11-9-24)12-13-29-17-6-5-15(14-16(17)19(20,21)22)4-2-3-7-26(28)18(23)27;5*14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;;;;/h2*7-10,26H,2-6,11-17H2,1H3,(H2,21,25);7-10,25H,3,5,11-17H2,1-2H3;2*5-6,14,28H,2-4,7-13H2,1H3,(H2,23,27);5*1-9H,10H2;4*1H
InChIKeyDANDFFUIPMTSOP-UHFFFAOYSA-N
XLogP32.46
TPSA394.56 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds57
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003128.69
LogP ≤ 532.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride?
The IUPAC name of pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride (CID 161405409) is pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride.
What is the SMILES notation for pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride?
The canonical SMILES for pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride is CCOC(=O)N(O)CCC#Cc1ccc(OCCN2CCN(C)CC2)cc1.CN1CCN(CCCCOc2ccc(CCCCN(O)C(N)=O)cc2)CC1.CN1CCN(CCCCOc2ccc(CCCCN(O)C(N)=O)cc2)CC1.CN1CCN(CCOc2ccc(CCCCN(O)C(N)=O)cc2C(F)(F)F)CC1.CN1CCN(CCOc2ccc(CCCCN(O)C(N)=O)cc2C(F)(F)F)CC1.Cl.Cl.Cl.Cl.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1.Clc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride?
The InChIKey is DANDFFUIPMTSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H34N4O3.C20H29N3O4.2C19H29F3N4O3.5C13H11Cl.4ClH/c2*1-22-13-15-23(16-14-22)11-4-5-17-27-19-9-7-18(8-10-19)6-2-3-12-24(26)20(21)25;1-3-26-20(24)23(25)11-5-4-6-18-7-9-19(10-8-18)27-17-16-22-14-12-21(2)13-15-22;2*1-24-8-10-25(11-9-24)12-13-29-17-6-5-15(14-16(17)19(20,21)22)4-2-3-7-26(28)18(23)27;5*14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;;;;/h2*7-10,26H,2-6,11-17H2,1H3,(H2,21,25);7-10,25H,3,5,11-17H2,1-2H3;2*5-6,14,28H,2-4,7-13H2,1H3,(H2,23,27);5*1-9H,10H2;4*1H.
What are the key properties of pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride?
pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride has a molecular weight of 3128.69 g/mol, XLogP of 32.46, 57 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride is sourced from PubChem (CID 161405409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).