[1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate

C19H26N4O6 — CID 19691830

IUPAC[1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate
SMILESCCCC(=O)OOC1CCN(C(=O)CC(=O)Nc2ccc(/C(N)=N/O)cc2)CC1
InChIInChI=1S/C19H26N4O6/c1-2-3-18(26)29-28-15-8-10-23(11-9-15)17(25)12-16(24)21-14-6-4-13(5-7-14)19(20)22-27/h4-7,15,27H,2-3,8-12H2,1H3,(H2,20,22)(H,21,24)
InChIKeyVIRIJCKXCJVFEA-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.38
Rot. Bonds8

About [1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate

[1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate (PubChem CID 19691830) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is [1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate.

Molecular Properties

Compound Name[1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate
PubChem CID19691830
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name[1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate
SMILESCCCC(=O)OOC1CCN(C(=O)CC(=O)Nc2ccc(/C(N)=N/O)cc2)CC1
InChIInChI=1S/C19H26N4O6/c1-2-3-18(26)29-28-15-8-10-23(11-9-15)17(25)12-16(24)21-14-6-4-13(5-7-14)19(20)22-27/h4-7,15,27H,2-3,8-12H2,1H3,(H2,20,22)(H,21,24)
InChIKeyVIRIJCKXCJVFEA-UHFFFAOYSA-N
XLogP1.38
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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'}

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Related Compounds

ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate
CID 91079732
2-(3-ethoxycyclobutyl)-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 103166077
N,N'-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 59542856
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 46945588
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-methoxyacetamide
CID 61277576
N'-hydroxy-4-(4-methoxypiperidine-1-carbonyl)benzenecarboximidamide
CID 43373259
[(E)-[amino-[4-[4-(4-butanoylperoxypiperidin-1-yl)-3-methyl-4-oxobutanoyl]phenyl]methylidene]carbamoyl]oxymethyl benzoate
CID 19691795
ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate
CID 112984321
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-methylpiperidine-1-carboxamide
CID 79163310
tert-butyl 4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methoxy]piperidine-1-carboxylate
CID 59504710
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
3-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 108944606

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate?
The IUPAC name of [1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate (CID 19691830) is [1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate.
What is the SMILES notation for [1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate?
The canonical SMILES for [1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate is CCCC(=O)OOC1CCN(C(=O)CC(=O)Nc2ccc(/C(N)=N/O)cc2)CC1.
What is the InChIKey of [1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate?
The InChIKey is VIRIJCKXCJVFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-2-3-18(26)29-28-15-8-10-23(11-9-15)17(25)12-16(24)21-14-6-4-13(5-7-14)19(20)22-27/h4-7,15,27H,2-3,8-12H2,1H3,(H2,20,22)(H,21,24).
What are the key properties of [1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate?
[1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate has a molecular weight of 406.44 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]piperidin-4-yl] butaneperoxoate is sourced from PubChem (CID 19691830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).