methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate

C21H29N3O5 — CID 55486707

IUPACmethyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C21H29N3O5/c1-15(19(25)22-14-16-5-7-17(8-6-16)21(27)28-2)23-9-11-24(12-10-23)20(26)18-4-3-13-29-18/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,22,25)
InChIKeyQJTQGYMNMVVULP-UHFFFAOYSA-N
MW403.48 g/mol
LogP0.80
Rot. Bonds6

About methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate

methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate (PubChem CID 55486707) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate
PubChem CID55486707
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namemethyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C21H29N3O5/c1-15(19(25)22-14-16-5-7-17(8-6-16)21(27)28-2)23-9-11-24(12-10-23)20(26)18-4-3-13-29-18/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,22,25)
InChIKeyQJTQGYMNMVVULP-UHFFFAOYSA-N
XLogP0.80
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate with MolForge

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Related Compounds

(2S)-N-benzyl-2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propanamide
CID 26516182
(2S)-N-(4-ethylphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]propanamide
CID 51544326
methyl 4-[[2-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]methyl]benzoate
CID 60510128
N-[(4-methylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 43053198
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
methyl 4-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propanoylamino]methyl]benzoate
CID 60614224
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
(2S)-N-(2-methylphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]propanamide
CID 92513883
N-methyl-4-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111300266
N'-methyl-4-(oxolane-2-carbonyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111300441
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2208369
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate (CID 55486707) is methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)N2CCN(C(=O)C3CCCO3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate?
The InChIKey is QJTQGYMNMVVULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-15(19(25)22-14-16-5-7-17(8-6-16)21(27)28-2)23-9-11-24(12-10-23)20(26)18-4-3-13-29-18/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate?
methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate has a molecular weight of 403.48 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoylamino]methyl]benzoate is sourced from PubChem (CID 55486707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).