N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide

C24H27ClN4O+2 — CID 8546858

IUPACN-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(C[NH+]3CCN(c4cccc[nH+]4)CC3)cc2)ccc1Cl
InChIInChI=1S/C24H25ClN4O/c1-18-16-21(9-10-22(18)25)27-24(30)20-7-5-19(6-8-20)17-28-12-14-29(15-13-28)23-4-2-3-11-26-23/h2-11,16H,12-15,17H2,1H3,(H,27,30)/p+2
InChIKeyVTXFYMHGJVHNOM-UHFFFAOYSA-P
MW422.96 g/mol
LogP2.62
Rot. Bonds5

About N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide

N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide (PubChem CID 8546858) has the molecular formula C24H27ClN4O+2 and a molecular weight of 422.96 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide
PubChem CID8546858
Molecular FormulaC24H27ClN4O+2
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC NameN-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(C[NH+]3CCN(c4cccc[nH+]4)CC3)cc2)ccc1Cl
InChIInChI=1S/C24H25ClN4O/c1-18-16-21(9-10-22(18)25)27-24(30)20-7-5-19(6-8-20)17-28-12-14-29(15-13-28)23-4-2-3-11-26-23/h2-11,16H,12-15,17H2,1H3,(H,27,30)/p+2
InChIKeyVTXFYMHGJVHNOM-UHFFFAOYSA-P
XLogP2.62
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-N-phenylbenzamide
CID 8704618
N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 6972774
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 8617123
3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide
CID 2213937
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 7105914
N-(3,5-dichloro-2-pyridinyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8538799
N-(4-chloro-3-methylphenyl)-4-[[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]benzamide
CID 30634978

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide?
The IUPAC name of N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide (CID 8546858) is N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide is Cc1cc(NC(=O)c2ccc(C[NH+]3CCN(c4cccc[nH+]4)CC3)cc2)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide?
The InChIKey is VTXFYMHGJVHNOM-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H25ClN4O/c1-18-16-21(9-10-22(18)25)27-24(30)20-7-5-19(6-8-20)17-28-12-14-29(15-13-28)23-4-2-3-11-26-23/h2-11,16H,12-15,17H2,1H3,(H,27,30)/p+2.
What are the key properties of N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide?
N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide has a molecular weight of 422.96 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzamide is sourced from PubChem (CID 8546858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).