3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid)

C34H43N3O12 — CID 6448112

IUPAC3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid)
SMILESCN(C)CCC(c1ccccc1)N1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H31N3.3C4H4O4/c1-23(2)14-13-22(21-11-7-4-8-12-21)25-17-15-24(16-18-25)19-20-9-5-3-6-10-20;3*5-3(6)1-2-4(7)8/h3-12,22H,13-19H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1+
InChIKeyUYSPKBXYONEUJH-LDFLFNBESA-N
MW685.73 g/mol
LogP2.63
Rot. Bonds13

About 3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid)

3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid) (PubChem CID 6448112) has the molecular formula C34H43N3O12 and a molecular weight of 685.73 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid).

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid)
PubChem CID6448112
Molecular FormulaC34H43N3O12
Molecular Weight685.73 g/mol
Exact Mass685.28
IUPAC Name3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid)
SMILESCN(C)CCC(c1ccccc1)N1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H31N3.3C4H4O4/c1-23(2)14-13-22(21-11-7-4-8-12-21)25-17-15-24(16-18-25)19-20-9-5-3-6-10-20;3*5-3(6)1-2-4(7)8/h3-12,22H,13-19H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1+
InChIKeyUYSPKBXYONEUJH-LDFLFNBESA-N
XLogP2.63
TPSA233.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.73
LogP ≤ 52.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid)?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid) (CID 6448112) is 3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid).
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid)?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid) is CN(C)CCC(c1ccccc1)N1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid)?
The InChIKey is UYSPKBXYONEUJH-LDFLFNBESA-N. The full InChI is InChI=1S/C22H31N3.3C4H4O4/c1-23(2)14-13-22(21-11-7-4-8-12-21)25-17-15-24(16-18-25)19-20-9-5-3-6-10-20;3*5-3(6)1-2-4(7)8/h3-12,22H,13-19H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1+.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid)?
3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid) has a molecular weight of 685.73 g/mol, XLogP of 2.63, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine;tris((E)-but-2-enedioic acid) is sourced from PubChem (CID 6448112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).