methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate

C15H19N3O4 — CID 108995831

IUPACmethyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCN(C=O)CC1
InChIInChI=1S/C15H19N3O4/c1-22-15(21)12-4-2-3-5-13(12)16-14(20)10-17-6-8-18(11-19)9-7-17/h2-5,11H,6-10H2,1H3,(H,16,20)
InChIKeyITEAOFJHBFKORD-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.19
Rot. Bonds5

About methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate

methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate (PubChem CID 108995831) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
PubChem CID108995831
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Namemethyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCN(C=O)CC1
InChIInChI=1S/C15H19N3O4/c1-22-15(21)12-4-2-3-5-13(12)16-14(20)10-17-6-8-18(11-19)9-7-17/h2-5,11H,6-10H2,1H3,(H,16,20)
InChIKeyITEAOFJHBFKORD-UHFFFAOYSA-N
XLogP0.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472
methyl 2-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]amino]benzoate
CID 11837383
methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8530313
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
CID 935456
methyl 2-[[2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]benzoate
CID 78836239
methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate
CID 90085065
methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108944622
methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate
CID 109018375
methyl 2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 43406096
methyl 2-[[(Z)-2-cyano-3-(4-formylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851633
methyl 2-methyl-3-[(2-piperazin-1-ylacetyl)amino]benzoate
CID 60850740

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate (CID 108995831) is methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1CCN(C=O)CC1.
What is the InChIKey of methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate?
The InChIKey is ITEAOFJHBFKORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-22-15(21)12-4-2-3-5-13(12)16-14(20)10-17-6-8-18(11-19)9-7-17/h2-5,11H,6-10H2,1H3,(H,16,20).
What are the key properties of methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate has a molecular weight of 305.33 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 108995831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).