[(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane

C49H50BCl5N4O4 — CID 158261334

IUPAC[(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane
SMILESC.O=C(c1ccc(-c2cccc(Cl)c2Cl)cc1)N1CCN[C@@H](Cc2ccccc2)C1.O=C(c1ccc(Cl)cc1)N1CCN[C@@H](Cc2ccccc2)C1.OB(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C24H22Cl2N2O.C18H19ClN2O.C6H5BCl2O2.CH4/c25-22-8-4-7-21(23(22)26)18-9-11-19(12-10-18)24(29)28-14-13-27-20(16-28)15-17-5-2-1-3-6-17;19-16-8-6-15(7-9-16)18(22)21-11-10-20-17(13-21)12-14-4-2-1-3-5-14;8-5-3-1-2-4(6(5)9)7(10)11;/h1-12,20,27H,13-16H2;1-9,17,20H,10-13H2;1-3,10-11H;1H4/t20-;17-;;/m00../s1
InChIKeyGHXCNDMCEAQWGP-LMWJRGCXSA-N
MW947.04 g/mol
LogP9.62
Rot. Bonds8

About [(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane

[(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane (PubChem CID 158261334) has the molecular formula C49H50BCl5N4O4 and a molecular weight of 947.04 g/mol. Its IUPAC name is [(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane.

Molecular Properties

Compound Name[(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane
PubChem CID158261334
Molecular FormulaC49H50BCl5N4O4
Molecular Weight947.04 g/mol
Exact Mass944.24
IUPAC Name[(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane
SMILESC.O=C(c1ccc(-c2cccc(Cl)c2Cl)cc1)N1CCN[C@@H](Cc2ccccc2)C1.O=C(c1ccc(Cl)cc1)N1CCN[C@@H](Cc2ccccc2)C1.OB(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C24H22Cl2N2O.C18H19ClN2O.C6H5BCl2O2.CH4/c25-22-8-4-7-21(23(22)26)18-9-11-19(12-10-18)24(29)28-14-13-27-20(16-28)15-17-5-2-1-3-6-17;19-16-8-6-15(7-9-16)18(22)21-11-10-20-17(13-21)12-14-4-2-1-3-5-14;8-5-3-1-2-4(6(5)9)7(10)11;/h1-12,20,27H,13-16H2;1-9,17,20H,10-13H2;1-3,10-11H;1H4/t20-;17-;;/m00../s1
InChIKeyGHXCNDMCEAQWGP-LMWJRGCXSA-N
XLogP9.62
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.04
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane with MolForge

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Related Compounds

[4-(2,4-dichlorophenyl)phenyl]-(3-ethylpiperazin-1-yl)methanone
CID 121497504
1-[(3R)-3-benzylpiperazin-1-yl]ethanone
CID 94985339
1-(3-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 75366058
1-(3-benzylpiperazin-1-yl)butane-1,3-dione
CID 110477448
1-(3-benzylpiperazin-1-yl)butan-1-one
CID 82244330
2-amino-1-(3-benzylpiperazin-1-yl)propan-1-one
CID 110478917
1-(3-benzylpiperazin-1-yl)-2-(dimethylamino)ethanone
CID 82246230
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
2-methylpropyl 3-benzylpiperazine-1-carboxylate
CID 82248433
[(3S,5S)-3,5-dibenzylpiperazin-1-yl]-phenylmethanone
CID 102468577
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
3-benzyl-1-(2,5-dichlorophenyl)piperazine
CID 64925458

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane?
The IUPAC name of [(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane (CID 158261334) is [(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane.
What is the SMILES notation for [(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane?
The canonical SMILES for [(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane is C.O=C(c1ccc(-c2cccc(Cl)c2Cl)cc1)N1CCN[C@@H](Cc2ccccc2)C1.O=C(c1ccc(Cl)cc1)N1CCN[C@@H](Cc2ccccc2)C1.OB(O)c1cccc(Cl)c1Cl.
What is the InChIKey of [(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane?
The InChIKey is GHXCNDMCEAQWGP-LMWJRGCXSA-N. The full InChI is InChI=1S/C24H22Cl2N2O.C18H19ClN2O.C6H5BCl2O2.CH4/c25-22-8-4-7-21(23(22)26)18-9-11-19(12-10-18)24(29)28-14-13-27-20(16-28)15-17-5-2-1-3-6-17;19-16-8-6-15(7-9-16)18(22)21-11-10-20-17(13-21)12-14-4-2-1-3-5-14;8-5-3-1-2-4(6(5)9)7(10)11;/h1-12,20,27H,13-16H2;1-9,17,20H,10-13H2;1-3,10-11H;1H4/t20-;17-;;/m00../s1.
What are the key properties of [(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane?
[(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane has a molecular weight of 947.04 g/mol, XLogP of 9.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzylpiperazin-1-yl]-(4-chlorophenyl)methanone;[(3S)-3-benzylpiperazin-1-yl]-[4-(2,3-dichlorophenyl)phenyl]methanone;(2,3-dichlorophenyl)boronic acid;methane is sourced from PubChem (CID 158261334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).