N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide

C20H27N5O2+2 — CID 8546386

IUPACN,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C20H25N5O2/c1-23(2)20(27)16-6-8-17(9-7-16)22-19(26)15-24-11-13-25(14-12-24)18-5-3-4-10-21-18/h3-10H,11-15H2,1-2H3,(H,22,26)/p+2
InChIKeyNBTMJSSMYVWBPP-UHFFFAOYSA-P
MW369.47 g/mol
LogP-0.45
Rot. Bonds5

About N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide

N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide (PubChem CID 8546386) has the molecular formula C20H27N5O2+2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
PubChem CID8546386
Molecular FormulaC20H27N5O2+2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC NameN,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C20H25N5O2/c1-23(2)20(27)16-6-8-17(9-7-16)22-19(26)15-24-11-13-25(14-12-24)18-5-3-4-10-21-18/h3-10H,11-15H2,1-2H3,(H,22,26)/p+2
InChIKeyNBTMJSSMYVWBPP-UHFFFAOYSA-P
XLogP-0.45
TPSA71.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8895842
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8545985
N-(3,4-difluorophenyl)-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 8617123
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8902431
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8546799
N-(2,3-dichlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7104210
N-(5-methyl-1,3-thiazol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7223874
4-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8932592
N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide (CID 8546386) is N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide is CN(C)C(=O)c1ccc(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide?
The InChIKey is NBTMJSSMYVWBPP-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25N5O2/c1-23(2)20(27)16-6-8-17(9-7-16)22-19(26)15-24-11-13-25(14-12-24)18-5-3-4-10-21-18/h3-10H,11-15H2,1-2H3,(H,22,26)/p+2.
What are the key properties of N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide?
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide has a molecular weight of 369.47 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide is sourced from PubChem (CID 8546386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).