methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate

C23H29N3O5 — CID 8721055

IUPACmethyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C23H29N3O5/c1-29-20-9-4-17(14-21(20)30-2)15-25-10-12-26(13-11-25)16-22(27)24-19-7-5-18(6-8-19)23(28)31-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27)
InChIKeyBZDDFWDWHLSCIF-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.25
Rot. Bonds8

About methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 8721055) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
PubChem CID8721055
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Namemethyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C23H29N3O5/c1-29-20-9-4-17(14-21(20)30-2)15-25-10-12-26(13-11-25)16-22(27)24-19-7-5-18(6-8-19)23(28)31-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27)
InChIKeyBZDDFWDWHLSCIF-UHFFFAOYSA-N
XLogP2.25
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33074129
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 8721089
N-(3,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130053
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 8721137
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 33073903
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
N-(4-ethylphenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436150
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8721043
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
CID 8760683

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate (CID 8721055) is methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is BZDDFWDWHLSCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-29-20-9-4-17(14-21(20)30-2)15-25-10-12-26(13-11-25)16-22(27)24-19-7-5-18(6-8-19)23(28)31-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,24,27).
What are the key properties of methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 427.50 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8721055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).