1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid

C25H32N2O4 — CID 20840153

IUPAC1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid
SMILESCC(C)N1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H28N2.C4H4O4/c1-18(2)23-14-12-22(13-15-23)17-21-11-7-6-10-20(21)16-19-8-4-3-5-9-19;5-3(6)1-2-4(7)8/h3-11,18H,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHSJRDQICAHGPFF-BTJKTKAUSA-N
MW424.54 g/mol
LogP3.52
Rot. Bonds7

About 1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid

1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid (PubChem CID 20840153) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid
PubChem CID20840153
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid
SMILESCC(C)N1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H28N2.C4H4O4/c1-18(2)23-14-12-22(13-15-23)17-21-11-7-6-10-20(21)16-19-8-4-3-5-9-19;5-3(6)1-2-4(7)8/h3-11,18H,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyHSJRDQICAHGPFF-BTJKTKAUSA-N
XLogP3.52
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-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

Related Compounds

1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
CID 20840171
1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((Z)-but-2-enedioic acid)
CID 20840156
3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid
CID 20840161
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312271
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
2-(4-benzylpiperazin-1-yl)propanehydrazide
CID 63569395
N-benzyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 30636979
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 172648119
(2S)-2-(4-benzylpiperazin-1-yl)-N-(methylcarbamoyl)propanamide
CID 8902343
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid (CID 20840153) is 1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid is CC(C)N1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid?
The InChIKey is HSJRDQICAHGPFF-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H28N2.C4H4O4/c1-18(2)23-14-12-22(13-15-23)17-21-11-7-6-10-20(21)16-19-8-4-3-5-9-19;5-3(6)1-2-4(7)8/h3-11,18H,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid?
1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid has a molecular weight of 424.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 20840153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).