1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride

C20H25Cl2N3O — CID 120705343

IUPAC1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C20H24ClN3O.ClH/c1-22-15-19(25)23-11-13-24(14-12-23)20(16-5-3-2-4-6-16)17-7-9-18(21)10-8-17;/h2-10,20,22H,11-15H2,1H3;1H
InChIKeyQOWWIRAFBHDKQU-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.21
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (PubChem CID 120705343) has the molecular formula C20H25Cl2N3O and a molecular weight of 394.35 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
PubChem CID120705343
Molecular FormulaC20H25Cl2N3O
Molecular Weight394.35 g/mol
Exact Mass393.14
IUPAC Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C20H24ClN3O.ClH/c1-22-15-19(25)23-11-13-24(14-12-23)20(16-5-3-2-4-6-16)17-7-9-18(21)10-8-17;/h2-10,20,22H,11-15H2,1H3;1H
InChIKeyQOWWIRAFBHDKQU-UHFFFAOYSA-N
XLogP3.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 120704753
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 15995658
N-benzyl-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92767870
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 46100767
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (CID 120705343) is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is CNCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The InChIKey is QOWWIRAFBHDKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O.ClH/c1-22-15-19(25)23-11-13-24(14-12-23)20(16-5-3-2-4-6-16)17-7-9-18(21)10-8-17;/h2-10,20,22H,11-15H2,1H3;1H.
What are the key properties of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride has a molecular weight of 394.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is sourced from PubChem (CID 120705343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).