methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate

C22H29N3O4+2 — CID 9130065

IUPACmethyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H27N3O4/c1-28-18-9-7-17(8-10-18)15-24-11-13-25(14-12-24)16-21(26)23-20-6-4-3-5-19(20)22(27)29-2/h3-10H,11-16H2,1-2H3,(H,23,26)/p+2
InChIKeyYFKDLMRKQJYBPL-UHFFFAOYSA-P
MW399.49 g/mol
LogP-0.60
Rot. Bonds7

About methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate (PubChem CID 9130065) has the molecular formula C22H29N3O4+2 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
PubChem CID9130065
Molecular FormulaC22H29N3O4+2
Molecular Weight399.49 g/mol
Exact Mass399.21
IUPAC Namemethyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H27N3O4/c1-28-18-9-7-17(8-10-18)15-24-11-13-25(14-12-24)16-21(26)23-20-6-4-3-5-19(20)22(27)29-2/h3-10H,11-16H2,1-2H3,(H,23,26)/p+2
InChIKeyYFKDLMRKQJYBPL-UHFFFAOYSA-P
XLogP-0.60
TPSA73.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130202
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9130005
N-(2,5-difluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130177
N-(2-chloro-4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9129968
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
CID 8721012
methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930705
N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130409
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8721068
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9258599
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8721026
N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8721004

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate (CID 9130065) is methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)cc2)CC1.
What is the InChIKey of methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate?
The InChIKey is YFKDLMRKQJYBPL-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H27N3O4/c1-28-18-9-7-17(8-10-18)15-24-11-13-25(14-12-24)16-21(26)23-20-6-4-3-5-19(20)22(27)29-2/h3-10H,11-16H2,1-2H3,(H,23,26)/p+2.
What are the key properties of methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate has a molecular weight of 399.49 g/mol, XLogP of -0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 9130065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).