3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid

C114H166Br2N14O11 — CID 161261515

IUPAC3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESC=CCC.CC(=O)c1ccc(CN2CCN(C)CC2)c(Br)c1.CC/C=C/c1cc(C(=O)O)ccc1CN1CCN(C)CC1.CC/C=C/c1cc(C(C)=O)ccc1CN1CCN(C)CC1.CCCCc1cc(C(=O)O)ccc1CN1CCN(C)CC1.CCCCc1cc(C(C)=O)ccc1CN1CCN(C)CC1.CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.CN1CCN(Cc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C18H28N2O.C18H26N2O.C17H26N2O2.C17H24N2O2.C14H19BrN2O.C13H17BrN2O2.C13H18N2O2.C4H8/c2*1-4-5-6-17-13-16(15(2)21)7-8-18(17)14-20-11-9-19(3)10-12-20;2*1-3-4-5-14-12-15(17(20)21)6-7-16(14)13-19-10-8-18(2)9-11-19;1-11(18)12-3-4-13(14(15)9-12)10-17-7-5-16(2)6-8-17;1-15-4-6-16(7-5-15)9-11-3-2-10(13(17)18)8-12(11)14;1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;1-3-4-2/h7-8,13H,4-6,9-12,14H2,1-3H3;5-8,13H,4,9-12,14H2,1-3H3;6-7,12H,3-5,8-11,13H2,1-2H3,(H,20,21);4-7,12H,3,8-11,13H2,1-2H3,(H,20,21);3-4,9H,5-8,10H2,1-2H3;2-3,8H,4-7,9H2,1H3,(H,17,18);2-5H,6-10H2,1H3,(H,16,17);3H,1,4H2,2H3/b;6-5+;;5-4+;;;;
InChIKeyVCPNHQCTZKMOMD-IVQZPZPDSA-N
MW2068.48 g/mol
LogP18.08
Rot. Bonds32

About 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid

3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 161261515) has the molecular formula C114H166Br2N14O11 and a molecular weight of 2068.48 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID161261515
Molecular FormulaC114H166Br2N14O11
Molecular Weight2068.48 g/mol
Exact Mass2065.12
IUPAC Name3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
SMILESC=CCC.CC(=O)c1ccc(CN2CCN(C)CC2)c(Br)c1.CC/C=C/c1cc(C(=O)O)ccc1CN1CCN(C)CC1.CC/C=C/c1cc(C(C)=O)ccc1CN1CCN(C)CC1.CCCCc1cc(C(=O)O)ccc1CN1CCN(C)CC1.CCCCc1cc(C(C)=O)ccc1CN1CCN(C)CC1.CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.CN1CCN(Cc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C18H28N2O.C18H26N2O.C17H26N2O2.C17H24N2O2.C14H19BrN2O.C13H17BrN2O2.C13H18N2O2.C4H8/c2*1-4-5-6-17-13-16(15(2)21)7-8-18(17)14-20-11-9-19(3)10-12-20;2*1-3-4-5-14-12-15(17(20)21)6-7-16(14)13-19-10-8-18(2)9-11-19;1-11(18)12-3-4-13(14(15)9-12)10-17-7-5-16(2)6-8-17;1-15-4-6-16(7-5-15)9-11-3-2-10(13(17)18)8-12(11)14;1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;1-3-4-2/h7-8,13H,4-6,9-12,14H2,1-3H3;5-8,13H,4,9-12,14H2,1-3H3;6-7,12H,3-5,8-11,13H2,1-2H3,(H,20,21);4-7,12H,3,8-11,13H2,1-2H3,(H,20,21);3-4,9H,5-8,10H2,1-2H3;2-3,8H,4-7,9H2,1H3,(H,17,18);2-5H,6-10H2,1H3,(H,16,17);3H,1,4H2,2H3/b;6-5+;;5-4+;;;;
InChIKeyVCPNHQCTZKMOMD-IVQZPZPDSA-N
XLogP18.08
TPSA245.77 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002068.48
LogP ≤ 518.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid (CID 161261515) is 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is C=CCC.CC(=O)c1ccc(CN2CCN(C)CC2)c(Br)c1.CC/C=C/c1cc(C(=O)O)ccc1CN1CCN(C)CC1.CC/C=C/c1cc(C(C)=O)ccc1CN1CCN(C)CC1.CCCCc1cc(C(=O)O)ccc1CN1CCN(C)CC1.CCCCc1cc(C(C)=O)ccc1CN1CCN(C)CC1.CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.CN1CCN(Cc2ccc(C(=O)O)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is VCPNHQCTZKMOMD-IVQZPZPDSA-N. The full InChI is InChI=1S/C18H28N2O.C18H26N2O.C17H26N2O2.C17H24N2O2.C14H19BrN2O.C13H17BrN2O2.C13H18N2O2.C4H8/c2*1-4-5-6-17-13-16(15(2)21)7-8-18(17)14-20-11-9-19(3)10-12-20;2*1-3-4-5-14-12-15(17(20)21)6-7-16(14)13-19-10-8-18(2)9-11-19;1-11(18)12-3-4-13(14(15)9-12)10-17-7-5-16(2)6-8-17;1-15-4-6-16(7-5-15)9-11-3-2-10(13(17)18)8-12(11)14;1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;1-3-4-2/h7-8,13H,4-6,9-12,14H2,1-3H3;5-8,13H,4,9-12,14H2,1-3H3;6-7,12H,3-5,8-11,13H2,1-2H3,(H,20,21);4-7,12H,3,8-11,13H2,1-2H3,(H,20,21);3-4,9H,5-8,10H2,1-2H3;2-3,8H,4-7,9H2,1H3,(H,17,18);2-5H,6-10H2,1H3,(H,16,17);3H,1,4H2,2H3/b;6-5+;;5-4+;;;;.
What are the key properties of 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid?
3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 2068.48 g/mol, XLogP of 18.08, 32 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;but-1-ene;3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-[(E)-but-1-enyl]-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;1-[3-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 161261515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).