1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone

C25H26ClN3O — CID 23649221

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
SMILESO=C(CNc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26ClN3O/c26-22-11-13-23(14-12-22)27-19-24(30)28-15-17-29(18-16-28)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25,27H,15-19H2
InChIKeyTVOFMTDWJBRSLF-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.69
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone (PubChem CID 23649221) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
PubChem CID23649221
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
SMILESO=C(CNc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26ClN3O/c26-22-11-13-23(14-12-22)27-19-24(30)28-15-17-29(18-16-28)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25,27H,15-19H2
InChIKeyTVOFMTDWJBRSLF-UHFFFAOYSA-N
XLogP4.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
CID 108995977
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
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
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 29263072
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone (CID 23649221) is 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone is O=C(CNc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone?
The InChIKey is TVOFMTDWJBRSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O/c26-22-11-13-23(14-12-22)27-19-24(30)28-15-17-29(18-16-28)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25,27H,15-19H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone has a molecular weight of 419.96 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone is sourced from PubChem (CID 23649221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).