4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide

C24H25ClN3O+ — CID 8704618

IUPAC4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H24ClN3O/c25-22-8-4-5-9-23(22)28-16-14-27(15-17-28)18-19-10-12-20(13-11-19)24(29)26-21-6-2-1-3-7-21/h1-13H,14-18H2,(H,26,29)/p+1
InChIKeyNTQDXUMPFBONOK-UHFFFAOYSA-O
MW406.94 g/mol
LogP3.50
Rot. Bonds5

About 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide

4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide (PubChem CID 8704618) has the molecular formula C24H25ClN3O+ and a molecular weight of 406.94 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide
PubChem CID8704618
Molecular FormulaC24H25ClN3O+
Molecular Weight406.94 g/mol
Exact Mass406.17
IUPAC Name4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H24ClN3O/c25-22-8-4-5-9-23(22)28-16-14-27(15-17-28)18-19-10-12-20(13-11-19)24(29)26-21-6-2-1-3-7-21/h1-13H,14-18H2,(H,26,29)/p+1
InChIKeyNTQDXUMPFBONOK-UHFFFAOYSA-O
XLogP3.50
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide
CID 8546858
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 7013726
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-N-(2-chlorophenyl)benzamide
CID 6968884
N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 6985411
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 7480755
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 8528279
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzamide
CID 7087978
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858806
N-[4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6939888
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide?
The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide (CID 8704618) is 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide?
The InChIKey is NTQDXUMPFBONOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24ClN3O/c25-22-8-4-5-9-23(22)28-16-14-27(15-17-28)18-19-10-12-20(13-11-19)24(29)26-21-6-2-1-3-7-21/h1-13H,14-18H2,(H,26,29)/p+1.
What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide?
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide has a molecular weight of 406.94 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide is sourced from PubChem (CID 8704618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).