methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate

C18H25N3O3 — CID 46516315

IUPACmethyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate
SMILESC=CCNC(=O)CN1CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C18H25N3O3/c1-3-8-19-17(22)14-21-11-9-20(10-12-21)13-15-4-6-16(7-5-15)18(23)24-2/h3-7H,1,8-14H2,2H3,(H,19,22)
InChIKeyXCTMZESSVVDVCA-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.89
Rot. Bonds7

About methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate

methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate (PubChem CID 46516315) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate
PubChem CID46516315
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namemethyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate
SMILESC=CCNC(=O)CN1CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIInChI=1S/C18H25N3O3/c1-3-8-19-17(22)14-21-11-9-20(10-12-21)13-15-4-6-16(7-5-15)18(23)24-2/h3-7H,1,8-14H2,2H3,(H,19,22)
InChIKeyXCTMZESSVVDVCA-UHFFFAOYSA-N
XLogP0.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]-N-phenylbenzamide
CID 30662190
methyl 4-[(4-ethenylpiperazin-1-yl)methyl]benzoate
CID 129109029
methyl 4-[[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
CID 9300602
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
CID 18280729
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 31000776

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate (CID 46516315) is methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate is C=CCNC(=O)CN1CCN(Cc2ccc(C(=O)OC)cc2)CC1.
What is the InChIKey of methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is XCTMZESSVVDVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-8-19-17(22)14-21-11-9-20(10-12-21)13-15-4-6-16(7-5-15)18(23)24-2/h3-7H,1,8-14H2,2H3,(H,19,22).
What are the key properties of methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate?
methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 331.42 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 46516315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).