1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one

C23H30N2O — CID 52894453

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H30N2O/c1-23(2,3)18-21(26)24-14-16-25(17-15-24)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,22H,14-18H2,1-3H3
InChIKeyQHEUVBNWVJTYAN-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.36
Rot. Bonds4

About 1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one

1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 52894453) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID52894453
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H30N2O/c1-23(2,3)18-21(26)24-14-16-25(17-15-24)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,22H,14-18H2,1-3H3
InChIKeyQHEUVBNWVJTYAN-UHFFFAOYSA-N
XLogP4.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
CID 42749085
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one
CID 142156586
5-(4-benzhydrylpiperazin-1-yl)-3-methyl-5-oxopentanamide
CID 70074590
1-[4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 69378792
2-arsanyl-1-(4-benzhydrylpiperazin-1-yl)-2-methyl-3,3-diphenylpropan-1-one
CID 173160090

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one (CID 52894453) is 1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is QHEUVBNWVJTYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-23(2,3)18-21(26)24-14-16-25(17-15-24)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,22H,14-18H2,1-3H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 350.51 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 52894453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).