4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide

C27H30ClN3O — CID 170583909

IUPAC4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide
SMILESCC(C)C(c1ccccc1-c1ccc(Cl)cc1)N1CCN(c2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C27H30ClN3O/c1-19(2)26(25-6-4-3-5-24(25)20-7-11-22(28)12-8-20)31-17-15-30(16-18-31)23-13-9-21(10-14-23)27(29)32/h3-14,19,26H,15-18H2,1-2H3,(H2,29,32)
InChIKeyVEMRGQXOMSDGHT-UHFFFAOYSA-N
MW448.01 g/mol
LogP5.63
Rot. Bonds6

About 4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide

4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide (PubChem CID 170583909) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is 4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide
PubChem CID170583909
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC Name4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide
SMILESCC(C)C(c1ccccc1-c1ccc(Cl)cc1)N1CCN(c2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C27H30ClN3O/c1-19(2)26(25-6-4-3-5-24(25)20-7-11-22(28)12-8-20)31-17-15-30(16-18-31)23-13-9-21(10-14-23)27(29)32/h3-14,19,26H,15-18H2,1-2H3,(H2,29,32)
InChIKeyVEMRGQXOMSDGHT-UHFFFAOYSA-N
XLogP5.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 66723581
ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride
CID 86661881
4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
CID 58080228
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate
CID 131732793
ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate
CID 58080141
4-[4-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]benzamide
CID 86969617
4-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]piperazin-1-yl]benzamide
CID 86969657
1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
CID 152771280
4-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperazin-1-yl]benzamide
CID 86969614
4-chloro-N-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 126851837
(1R)-1-[2-(4-chlorophenyl)phenyl]ethanamine
CID 93460583
4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 167167795

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide?
The IUPAC name of 4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide (CID 170583909) is 4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide?
The canonical SMILES for 4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide is CC(C)C(c1ccccc1-c1ccc(Cl)cc1)N1CCN(c2ccc(C(N)=O)cc2)CC1.
What is the InChIKey of 4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide?
The InChIKey is VEMRGQXOMSDGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O/c1-19(2)26(25-6-4-3-5-24(25)20-7-11-22(28)12-8-20)31-17-15-30(16-18-31)23-13-9-21(10-14-23)27(29)32/h3-14,19,26H,15-18H2,1-2H3,(H2,29,32).
What are the key properties of 4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide?
4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide has a molecular weight of 448.01 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 170583909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).