1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone

C25H26N3O3+ — CID 7413150

IUPAC1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N3O3/c29-24(19-22-13-7-8-14-23(22)28(30)31)26-15-17-27(18-16-26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25H,15-19H2/p+1
InChIKeyMIXQTFGHLFVKMV-UHFFFAOYSA-O
MW416.50 g/mol
LogP2.65
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone

1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone (PubChem CID 7413150) has the molecular formula C25H26N3O3+ and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone
PubChem CID7413150
Molecular FormulaC25H26N3O3+
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N3O3/c29-24(19-22-13-7-8-14-23(22)28(30)31)26-15-17-27(18-16-26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25H,15-19H2/p+1
InChIKeyMIXQTFGHLFVKMV-UHFFFAOYSA-O
XLogP2.65
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
CID 2051404
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 26870152
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 38388235
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 39572412
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-nitrophenyl)ethanone
CID 78849851
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone (CID 7413150) is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone?
The InChIKey is MIXQTFGHLFVKMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N3O3/c29-24(19-22-13-7-8-14-23(22)28(30)31)26-15-17-27(18-16-26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25H,15-19H2/p+1.
What are the key properties of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone?
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone has a molecular weight of 416.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 7413150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).