[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate

C19H26N4O6 — CID 173315069

IUPAC[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate
SMILESCCCC(=O)N1CCC(OOC(C)=O)(C(N)=NO)CC1NC(=O)c1ccccc1
InChIInChI=1S/C19H26N4O6/c1-3-7-16(25)23-11-10-19(18(20)22-27,29-28-13(2)24)12-15(23)21-17(26)14-8-5-4-6-9-14/h4-6,8-9,15,27H,3,7,10-12H2,1-2H3,(H2,20,22)(H,21,26)
InChIKeyFDROAWLHWNSRSE-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.14
Rot. Bonds7

About [2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate

[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate (PubChem CID 173315069) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate.

Molecular Properties

Compound Name[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate
PubChem CID173315069
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate
SMILESCCCC(=O)N1CCC(OOC(C)=O)(C(N)=NO)CC1NC(=O)c1ccccc1
InChIInChI=1S/C19H26N4O6/c1-3-7-16(25)23-11-10-19(18(20)22-27,29-28-13(2)24)12-15(23)21-17(26)14-8-5-4-6-9-14/h4-6,8-9,15,27H,3,7,10-12H2,1-2H3,(H2,20,22)(H,21,26)
InChIKeyFDROAWLHWNSRSE-UHFFFAOYSA-N
XLogP1.14
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate?
The IUPAC name of [2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate (CID 173315069) is [2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate.
What is the SMILES notation for [2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate?
The canonical SMILES for [2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate is CCCC(=O)N1CCC(OOC(C)=O)(C(N)=NO)CC1NC(=O)c1ccccc1.
What is the InChIKey of [2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate?
The InChIKey is FDROAWLHWNSRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-3-7-16(25)23-11-10-19(18(20)22-27,29-28-13(2)24)12-15(23)21-17(26)14-8-5-4-6-9-14/h4-6,8-9,15,27H,3,7,10-12H2,1-2H3,(H2,20,22)(H,21,26).
What are the key properties of [2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate?
[2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate has a molecular weight of 406.44 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzamido-1-butanoyl-4-(N'-hydroxycarbamimidoyl)piperidin-4-yl] ethaneperoxoate is sourced from PubChem (CID 173315069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).