3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide

C20H26N3O+ — CID 4995663

IUPAC3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O/c1-17-6-5-7-18(16-17)20(24)21-10-11-22-12-14-23(15-13-22)19-8-3-2-4-9-19/h2-9,16H,10-15H2,1H3,(H,21,24)/p+1
InChIKeyBVNVSFIWPXOPDU-UHFFFAOYSA-O
MW324.45 g/mol
LogP1.13
Rot. Bonds5

About 3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide

3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide (PubChem CID 4995663) has the molecular formula C20H26N3O+ and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
PubChem CID4995663
Molecular FormulaC20H26N3O+
Molecular Weight324.45 g/mol
Exact Mass324.21
IUPAC Name3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O/c1-17-6-5-7-18(16-17)20(24)21-10-11-22-12-14-23(15-13-22)19-8-3-2-4-9-19/h2-9,16H,10-15H2,1H3,(H,21,24)/p+1
InChIKeyBVNVSFIWPXOPDU-UHFFFAOYSA-O
XLogP1.13
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
CID 3480047
3-methyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891809
3-methyl-N-(2-piperidin-1-ium-1-ylethyl)benzamide chloride
CID 18532138
N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-methylbenzamide
CID 7577579
3-methyl-N-(1-phenylpiperidin-4-yl)benzamide
CID 110735842
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 42266695
3-methyl-N-[3-(4-morpholin-4-ylphenyl)propyl]benzamide
CID 16890049
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989
3-methyl-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 126477808
(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide
CID 7550974
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-methylbenzamide
CID 46378991

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide (CID 4995663) is 3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide is Cc1cccc(C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide?
The InChIKey is BVNVSFIWPXOPDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O/c1-17-6-5-7-18(16-17)20(24)21-10-11-22-12-14-23(15-13-22)19-8-3-2-4-9-19/h2-9,16H,10-15H2,1H3,(H,21,24)/p+1.
What are the key properties of 3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide?
3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide has a molecular weight of 324.45 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide is sourced from PubChem (CID 4995663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).