3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide

C23H33N3O+2 — CID 7384734

IUPAC3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
SMILESCc1ccc([C@@H](CNC(=O)c2ccc(C)c(C)c2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C23H31N3O/c1-17-5-8-20(9-6-17)22(26-13-11-25(4)12-14-26)16-24-23(27)21-10-7-18(2)19(3)15-21/h5-10,15,22H,11-14,16H2,1-4H3,(H,24,27)/p+2/t22-/m1/s1
InChIKeyRYFIQHJQIVAVFE-JOCHJYFZSA-P
MW367.54 g/mol
LogP0.50
Rot. Bonds5

About 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide

3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide (PubChem CID 7384734) has the molecular formula C23H33N3O+2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
PubChem CID7384734
Molecular FormulaC23H33N3O+2
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
SMILESCc1ccc([C@@H](CNC(=O)c2ccc(C)c(C)c2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C23H31N3O/c1-17-5-8-20(9-6-17)22(26-13-11-25(4)12-14-26)16-24-23(27)21-10-7-18(2)19(3)15-21/h5-10,15,22H,11-14,16H2,1-4H3,(H,24,27)/p+2/t22-/m1/s1
InChIKeyRYFIQHJQIVAVFE-JOCHJYFZSA-P
XLogP0.50
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3,4-dimethylbenzamide
CID 7285948
4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 8670100
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-methylbenzamide
CID 7497270
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea
CID 7384638
1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384652
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide
CID 7496286
1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384644
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-4-fluorobenzamide
CID 7285932
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide
CID 7496704
N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384941

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide (CID 7384734) is 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide is Cc1ccc([C@@H](CNC(=O)c2ccc(C)c(C)c2)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide?
The InChIKey is RYFIQHJQIVAVFE-JOCHJYFZSA-P. The full InChI is InChI=1S/C23H31N3O/c1-17-5-8-20(9-6-17)22(26-13-11-25(4)12-14-26)16-24-23(27)21-10-7-18(2)19(3)15-21/h5-10,15,22H,11-14,16H2,1-4H3,(H,24,27)/p+2/t22-/m1/s1.
What are the key properties of 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide?
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide has a molecular weight of 367.54 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide is sourced from PubChem (CID 7384734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).