3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide

C20H26N3O+ — CID 6957323

IUPAC3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1C
InChIInChI=1S/C20H25N3O/c1-15-4-5-17(14-16(15)2)20(24)21-18-6-8-19(9-7-18)23-12-10-22(3)11-13-23/h4-9,14H,10-13H2,1-3H3,(H,21,24)/p+1
InChIKeyIDYDMROROFLLRI-UHFFFAOYSA-O
MW324.45 g/mol
LogP1.89
Rot. Bonds3

About 3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide

3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide (PubChem CID 6957323) has the molecular formula C20H26N3O+ and a molecular weight of 324.45 g/mol. Its IUPAC name is 3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
PubChem CID6957323
Molecular FormulaC20H26N3O+
Molecular Weight324.45 g/mol
Exact Mass324.21
IUPAC Name3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1C
InChIInChI=1S/C20H25N3O/c1-15-4-5-17(14-16(15)2)20(24)21-18-6-8-19(9-7-18)23-12-10-22(3)11-13-23/h4-9,14H,10-13H2,1-3H3,(H,21,24)/p+1
InChIKeyIDYDMROROFLLRI-UHFFFAOYSA-O
XLogP1.89
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6964895
3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6957194
N-[4-(4-methoxypiperidin-1-yl)phenyl]-3,4-dimethylbenzamide
CID 90595860
3,4-dimethyl-N-(4-methylphenyl)benzamide
CID 3950718
3,4-dimethyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500935
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-3,4-dimethylbenzamide
CID 90595480
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196430
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)benzamide
CID 110418111
3,4-dimethyl-N-[6-(4-pyrrolidin-1-ylanilino)-3-pyridinyl]benzamide
CID 113021007

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide (CID 6957323) is 3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide?
The InChIKey is IDYDMROROFLLRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O/c1-15-4-5-17(14-16(15)2)20(24)21-18-6-8-19(9-7-18)23-12-10-22(3)11-13-23/h4-9,14H,10-13H2,1-3H3,(H,21,24)/p+1.
What are the key properties of 3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide?
3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide has a molecular weight of 324.45 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide is sourced from PubChem (CID 6957323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).