4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde

C24H28N4O3 — CID 108504777

IUPAC4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C24H28N4O3/c29-19-25-11-13-27(14-12-25)23(30)24(31)28-17-15-26(16-18-28)22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,19,22H,11-18H2
InChIKeyNANNKAUFLNBCDU-UHFFFAOYSA-N
MW420.51 g/mol
LogP1.22
Rot. Bonds4

About 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde

4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde (PubChem CID 108504777) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde
PubChem CID108504777
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C24H28N4O3/c29-19-25-11-13-27(14-12-25)23(30)24(31)28-17-15-26(16-18-28)22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,19,22H,11-18H2
InChIKeyNANNKAUFLNBCDU-UHFFFAOYSA-N
XLogP1.22
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione
CID 66794445
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 53031928
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
2-(4-benzhydrylpiperazin-1-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 44902793
2-(4-benzhydrylpiperazin-1-yl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-oxoacetamide
CID 108504797
1-benzhydryl-4-ethenylpiperazine;3-oxobutanoic acid
CID 67843448

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde (CID 108504777) is 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde?
The InChIKey is NANNKAUFLNBCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c29-19-25-11-13-27(14-12-25)23(30)24(31)28-17-15-26(16-18-28)22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,19,22H,11-18H2.
What are the key properties of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde?
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde has a molecular weight of 420.51 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108504777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).