1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone

C25H27N2O+ — CID 6988523

IUPAC1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N2O/c28-24(20-21-10-4-1-5-11-21)26-16-18-27(19-17-26)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,25H,16-20H2/p+1
InChIKeyZPSPLAAXFSYRNR-UHFFFAOYSA-O
MW371.50 g/mol
LogP2.75
Rot. Bonds5

About 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone

1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone (PubChem CID 6988523) has the molecular formula C25H27N2O+ and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
PubChem CID6988523
Molecular FormulaC25H27N2O+
Molecular Weight371.50 g/mol
Exact Mass371.21
IUPAC Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N2O/c28-24(20-21-10-4-1-5-11-21)26-16-18-27(19-17-26)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,25H,16-20H2/p+1
InChIKeyZPSPLAAXFSYRNR-UHFFFAOYSA-O
XLogP2.75
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-phenylacetamide
CID 7472809
1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
CID 7348933
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
CID 2051404
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone
CID 7413150
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone
CID 7316989
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-phenylethanone
CID 94085003
(3aS,7aR)-2-[3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2456788
1-(4-cycloheptylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 4743044
3-(1H-indol-3-yl)-1-[4-[(S)-(4-methylphenyl)-phenylmethyl]piperazin-4-ium-1-yl]propan-1-one
CID 6990165
4-(2-phenylacetyl)piperazine-1-carboxamide
CID 21469263

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone (CID 6988523) is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone is O=C(Cc1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone?
The InChIKey is ZPSPLAAXFSYRNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N2O/c28-24(20-21-10-4-1-5-11-21)26-16-18-27(19-17-26)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,25H,16-20H2/p+1.
What are the key properties of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone?
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone has a molecular weight of 371.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone is sourced from PubChem (CID 6988523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).