methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate

C16H21N3O4 — CID 109018056

IUPACmethyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN2CCN(C=O)CC2)c1
InChIInChI=1S/C16H21N3O4/c1-23-16(22)13-3-2-4-14(11-13)17-15(21)5-6-18-7-9-19(12-20)10-8-18/h2-4,11-12H,5-10H2,1H3,(H,17,21)
InChIKeyISCBZEZTNRJEPE-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.58
Rot. Bonds6

About methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate

methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate (PubChem CID 109018056) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate
PubChem CID109018056
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namemethyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN2CCN(C=O)CC2)c1
InChIInChI=1S/C16H21N3O4/c1-23-16(22)13-3-2-4-14(11-13)17-15(21)5-6-18-7-9-19(12-20)10-8-18/h2-4,11-12H,5-10H2,1H3,(H,17,21)
InChIKeyISCBZEZTNRJEPE-UHFFFAOYSA-N
XLogP0.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.58
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 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108944799
methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109029946
methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109027365
N-(3-acetylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 109029942
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-(decanoylamino)benzoate
CID 142485980
3-[3-(azepan-1-yl)propanoylamino]benzoic acid
CID 53215946
3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride
CID 126478468
N-[2,6-di(propan-2-yl)phenyl]-3-(4-formylpiperazin-1-yl)propanamide
CID 109018076
methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109367543
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(4-benzamidobutanoylamino)benzoate
CID 39769177

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate (CID 109018056) is methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCN2CCN(C=O)CC2)c1.
What is the InChIKey of methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate?
The InChIKey is ISCBZEZTNRJEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-23-16(22)13-3-2-4-14(11-13)17-15(21)5-6-18-7-9-19(12-20)10-8-18/h2-4,11-12H,5-10H2,1H3,(H,17,21).
What are the key properties of methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate?
methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate has a molecular weight of 319.36 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 109018056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).