1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

C24H25N3O2 — CID 53031928

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCn1cccc1C(=O)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H25N3O2/c1-25-14-8-13-21(25)23(28)24(29)27-17-15-26(16-18-27)22(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,22H,15-18H2,1H3
InChIKeyAJBSXVWCMGAGOO-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.14
Rot. Bonds5

About 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (PubChem CID 53031928) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
PubChem CID53031928
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
SMILESCn1cccc1C(=O)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H25N3O2/c1-25-14-8-13-21(25)23(28)24(29)27-17-15-26(16-18-27)22(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,22H,15-18H2,1H3
InChIKeyAJBSXVWCMGAGOO-UHFFFAOYSA-N
XLogP3.14
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
1-benzhydryl-4-methylpiperazine
CID 6726
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
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
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
CID 4945739
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione (CID 53031928) is 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is Cn1cccc1C(=O)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
The InChIKey is AJBSXVWCMGAGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-25-14-8-13-21(25)23(28)24(29)27-17-15-26(16-18-27)22(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,22H,15-18H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione?
1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione has a molecular weight of 387.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 53031928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).