[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate

C22H27N3O3 — CID 50907049

IUPAC[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-23(2)22(27)28-20-10-8-18(9-11-20)16-21(26)25-14-12-24(13-15-25)17-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyUBFXFNGFTGKWLO-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.63
Rot. Bonds5

About [4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate

[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate (PubChem CID 50907049) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate
PubChem CID50907049
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-23(2)22(27)28-20-10-8-18(9-11-20)16-21(26)25-14-12-24(13-15-25)17-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3
InChIKeyUBFXFNGFTGKWLO-UHFFFAOYSA-N
XLogP2.63
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
1-(4-ethylpiperazin-1-yl)-2-(4-phenoxyphenyl)ethanone
CID 110768049
1-methyl-5-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]pyridin-2-one
CID 53191729
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
1-(4-benzylpiperazin-1-yl)-2-(4-morpholin-4-ylphenyl)ethanone
CID 110411980
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
2-(4-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110398838
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate (CID 50907049) is [4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is UBFXFNGFTGKWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-23(2)22(27)28-20-10-8-18(9-11-20)16-21(26)25-14-12-24(13-15-25)17-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3.
What are the key properties of [4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate?
[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 381.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 50907049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).