N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide

C27H27Cl2N3O2 — CID 69063884

IUPACN-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide
SMILESO=C(NC(CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H27Cl2N3O2/c28-24-12-11-23(19-25(24)29)31-13-15-32(16-14-31)26(33)18-22(17-20-7-3-1-4-8-20)30-27(34)21-9-5-2-6-10-21/h1-12,19,22H,13-18H2,(H,30,34)
InChIKeyXKJBUPBQGIMNPM-UHFFFAOYSA-N
MW496.44 g/mol
LogP5.07
Rot. Bonds7

About N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide

N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide (PubChem CID 69063884) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide
PubChem CID69063884
Molecular FormulaC27H27Cl2N3O2
Molecular Weight496.44 g/mol
Exact Mass495.15
IUPAC NameN-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide
SMILESO=C(NC(CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H27Cl2N3O2/c28-24-12-11-23(19-25(24)29)31-13-15-32(16-14-31)26(33)18-22(17-20-7-3-1-4-8-20)30-27(34)21-9-5-2-6-10-21/h1-12,19,22H,13-18H2,(H,30,34)
InChIKeyXKJBUPBQGIMNPM-UHFFFAOYSA-N
XLogP5.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(2R)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide
CID 24740166
N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24739182
N-[2-benzyl-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzamide
CID 24739181
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 4167422
N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46524297
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112763066
3-chloro-N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
CID 24739341
N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 38574785
4-chloro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55447451
N-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 166180006
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate
CID 55403327
N-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]benzamide
CID 90515047

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide?
The IUPAC name of N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide (CID 69063884) is N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide is O=C(NC(CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide?
The InChIKey is XKJBUPBQGIMNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c28-24-12-11-23(19-25(24)29)31-13-15-32(16-14-31)26(33)18-22(17-20-7-3-1-4-8-20)30-27(34)21-9-5-2-6-10-21/h1-12,19,22H,13-18H2,(H,30,34).
What are the key properties of N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide?
N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide has a molecular weight of 496.44 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-oxo-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69063884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).