1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one

C27H31N2O+ — CID 7348933

IUPAC1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N2O/c30-26(18-10-13-23-11-4-1-5-12-23)28-19-21-29(22-20-28)27(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,11-12,14-17,27H,10,13,18-22H2/p+1
InChIKeyGWLXFMGMUXNVRN-UHFFFAOYSA-O
MW399.56 g/mol
LogP3.53
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one

1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one (PubChem CID 7348933) has the molecular formula C27H31N2O+ and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
PubChem CID7348933
Molecular FormulaC27H31N2O+
Molecular Weight399.56 g/mol
Exact Mass399.24
IUPAC Name1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N2O/c30-26(18-10-13-23-11-4-1-5-12-23)28-19-21-29(22-20-28)27(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,11-12,14-17,27H,10,13,18-22H2/p+1
InChIKeyGWLXFMGMUXNVRN-UHFFFAOYSA-O
XLogP3.53
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-phenylacetamide
CID 7472809
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
CID 2051404
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110891683
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-(4-hydroxyiminopiperidin-1-yl)-4-phenylbutan-1-one
CID 43119536
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119764304
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone
CID 7413150
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone
CID 7316989

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one (CID 7348933) is 1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one?
The InChIKey is GWLXFMGMUXNVRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N2O/c30-26(18-10-13-23-11-4-1-5-12-23)28-19-21-29(22-20-28)27(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,11-12,14-17,27H,10,13,18-22H2/p+1.
What are the key properties of 1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one?
1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one has a molecular weight of 399.56 g/mol, XLogP of 3.53, 7 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)-4-phenylbutan-1-one is sourced from PubChem (CID 7348933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).