N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide

C24H34N4O2+2 — CID 8616489

IUPACN-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide
SMILESCNC(=O)c1ccc(NC(=O)C[NH+]2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-18(2)20-6-4-19(5-7-20)16-27-12-14-28(15-13-27)17-23(29)26-22-10-8-21(9-11-22)24(30)25-3/h4-11,18H,12-17H2,1-3H3,(H,25,30)(H,26,29)/p+2
InChIKeyLFDFFUPUXRXOEE-UHFFFAOYSA-P
MW410.56 g/mol
LogP0.09
Rot. Bonds7

About N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide

N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide (PubChem CID 8616489) has the molecular formula C24H34N4O2+2 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide
PubChem CID8616489
Molecular FormulaC24H34N4O2+2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC NameN-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide
SMILESCNC(=O)c1ccc(NC(=O)C[NH+]2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-18(2)20-6-4-19(5-7-20)16-27-12-14-28(15-13-27)17-23(29)26-22-10-8-21(9-11-22)24(30)25-3/h4-11,18H,12-17H2,1-3H3,(H,25,30)(H,26,29)/p+2
InChIKeyLFDFFUPUXRXOEE-UHFFFAOYSA-P
XLogP0.09
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

4-(morpholin-4-ium-4-ylmethyl)-N-(4-propan-2-ylphenyl)benzamide
CID 7500396
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300679
N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8710472
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8616885
4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]benzamide
CID 4296629
4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8902431
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300692
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide?
The IUPAC name of N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide (CID 8616489) is N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide?
The canonical SMILES for N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide is CNC(=O)c1ccc(NC(=O)C[NH+]2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide?
The InChIKey is LFDFFUPUXRXOEE-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H32N4O2/c1-18(2)20-6-4-19(5-7-20)16-27-12-14-28(15-13-27)17-23(29)26-22-10-8-21(9-11-22)24(30)25-3/h4-11,18H,12-17H2,1-3H3,(H,25,30)(H,26,29)/p+2.
What are the key properties of N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide?
N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide has a molecular weight of 410.56 g/mol, XLogP of 0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 8616489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).