1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one

C23H29ClN2O — CID 46100767

IUPAC1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN2O/c1-4-23(2,3)22(27)26-16-14-25(15-17-26)21(18-8-6-5-7-9-18)19-10-12-20(24)13-11-19/h5-13,21H,4,14-17H2,1-3H3
InChIKeyYFLMBJJTCWZAKA-UHFFFAOYSA-N
MW384.95 g/mol
LogP5.01
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one (PubChem CID 46100767) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
PubChem CID46100767
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29ClN2O/c1-4-23(2,3)22(27)26-16-14-25(15-17-26)21(18-8-6-5-7-9-18)19-10-12-20(24)13-11-19/h5-13,21H,4,14-17H2,1-3H3
InChIKeyYFLMBJJTCWZAKA-UHFFFAOYSA-N
XLogP5.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
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-(methylamino)ethanone;hydrochloride
CID 120705343
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
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-benzyl-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92767870
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
2-arsanyl-1-(4-benzhydrylpiperazin-1-yl)-2-methyl-3,3-diphenylpropan-1-one
CID 173160090
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one (CID 46100767) is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one?
The InChIKey is YFLMBJJTCWZAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O/c1-4-23(2,3)22(27)26-16-14-25(15-17-26)21(18-8-6-5-7-9-18)19-10-12-20(24)13-11-19/h5-13,21H,4,14-17H2,1-3H3.
What are the key properties of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one?
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one has a molecular weight of 384.95 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 46100767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).