2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide

C24H35N3O2+2 — CID 8997635

IUPAC2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N(C)[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C24H33N3O2/c1-19-10-11-23(29-4)22(16-19)17-26-12-14-27(15-13-26)18-24(28)25(3)20(2)21-8-6-5-7-9-21/h5-11,16,20H,12-15,17-18H2,1-4H3/p+2/t20-/m1/s1
InChIKeyBWWZSFMKXHMVHU-HXUWFJFHSA-P
MW397.56 g/mol
LogP0.51
Rot. Bonds7

About 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide

2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 8997635) has the molecular formula C24H35N3O2+2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
PubChem CID8997635
Molecular FormulaC24H35N3O2+2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N(C)[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C24H33N3O2/c1-19-10-11-23(29-4)22(16-19)17-26-12-14-27(15-13-26)18-24(28)25(3)20(2)21-8-6-5-7-9-21/h5-11,16,20H,12-15,17-18H2,1-4H3/p+2/t20-/m1/s1
InChIKeyBWWZSFMKXHMVHU-HXUWFJFHSA-P
XLogP0.51
TPSA38.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Related Compounds

2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 9436483
N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8997749
N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8997557
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8997911
N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997053
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824
N-(2-fluoro-4-methylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997285
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propan-1-one
CID 8997420
N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434468
N-[(2-methoxy-5-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 60666350

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide (CID 8997635) is 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide is COc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N(C)[C@H](C)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is BWWZSFMKXHMVHU-HXUWFJFHSA-P. The full InChI is InChI=1S/C24H33N3O2/c1-19-10-11-23(29-4)22(16-19)17-26-12-14-27(15-13-26)18-24(28)25(3)20(2)21-8-6-5-7-9-21/h5-11,16,20H,12-15,17-18H2,1-4H3/p+2/t20-/m1/s1.
What are the key properties of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide?
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 397.56 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 8997635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).