1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid

C23H28N2O3 — CID 67843448

IUPAC1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid
SMILESC=CN1CCN(C(c2ccccc2)c2ccccc2)CC1.CC(=O)CC(=O)O
InChIInChI=1S/C19H22N2.C4H6O3/c1-2-20-13-15-21(16-14-20)19(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-3(5)2-4(6)7/h2-12,19H,1,13-16H2;2H2,1H3,(H,6,7)
InChIKeyWJKIITWDZAKQAH-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.59
Rot. Bonds6

About 1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid

1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid (PubChem CID 67843448) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid.

Molecular Properties

Compound Name1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid
PubChem CID67843448
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid
SMILESC=CN1CCN(C(c2ccccc2)c2ccccc2)CC1.CC(=O)CC(=O)O
InChIInChI=1S/C19H22N2.C4H6O3/c1-2-20-13-15-21(16-14-20)19(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-3(5)2-4(6)7/h2-12,19H,1,13-16H2;2H2,1H3,(H,6,7)
InChIKeyWJKIITWDZAKQAH-UHFFFAOYSA-N
XLogP3.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108504777
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylprop-2-enamide
CID 166406509
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
4-benzhydryl-N-[(E)-2,3-dimethylbut-1-enyl]piperazine-1-carboxamide
CID 108914590
4-benzhydryl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 108867265
(2S)-2-(4-benzhydrylpiperazin-1-yl)-N-(2-methylpropyl)propanamide
CID 9275099
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
CID 175095148
(2R)-2-(4-benzhydrylpiperazin-1-yl)-N-propylpropanamide
CID 9275101
1-benzhydryl-4-methylpiperazine
CID 6726

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid?
The IUPAC name of 1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid (CID 67843448) is 1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid.
What is the SMILES notation for 1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid?
The canonical SMILES for 1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid is C=CN1CCN(C(c2ccccc2)c2ccccc2)CC1.CC(=O)CC(=O)O.
What is the InChIKey of 1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid?
The InChIKey is WJKIITWDZAKQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2.C4H6O3/c1-2-20-13-15-21(16-14-20)19(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-3(5)2-4(6)7/h2-12,19H,1,13-16H2;2H2,1H3,(H,6,7).
What are the key properties of 1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid?
1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid has a molecular weight of 380.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid is sourced from PubChem (CID 67843448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).