N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide

C14H18N4O3 — CID 77051993

IUPACN'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide
SMILESCN1CCN(C(=O)Cc2ccc(C(N)=NO)cc2)CC1=O
InChIInChI=1S/C14H18N4O3/c1-17-6-7-18(9-13(17)20)12(19)8-10-2-4-11(5-3-10)14(15)16-21/h2-5,21H,6-9H2,1H3,(H2,15,16)
InChIKeyXKIJOEXSMZQCRC-UHFFFAOYSA-N
MW290.32 g/mol
LogP-0.38
Rot. Bonds3

About N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide

N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide (PubChem CID 77051993) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide
PubChem CID77051993
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide
SMILESCN1CCN(C(=O)Cc2ccc(C(N)=NO)cc2)CC1=O
InChIInChI=1S/C14H18N4O3/c1-17-6-7-18(9-13(17)20)12(19)8-10-2-4-11(5-3-10)14(15)16-21/h2-5,21H,6-9H2,1H3,(H2,15,16)
InChIKeyXKIJOEXSMZQCRC-UHFFFAOYSA-N
XLogP-0.38
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-[2-(azocan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77000979
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77001717
N'-hydroxy-4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzenecarboximidamide
CID 77001727
N'-hydroxy-4-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]benzenecarboximidamide
CID 77000858
4-[2-(3-fluorophenyl)acetyl]-1-methylpiperazin-2-one
CID 110708115
N'-hydroxy-4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethyl]benzenecarboximidamide
CID 77126605
1-methyl-4-propanoylpiperazin-2-one
CID 64693548
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 77001782
N'-hydroxy-4-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]benzenecarboximidamide
CID 77000982
4-[2-(4-fluorophenyl)acetyl]-1-propan-2-ylpiperazin-2-one
CID 110708991
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide
CID 77001325
ethane;4-methyl-3-oxopiperazine-1-carboxamide
CID 143722944

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide (CID 77051993) is N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide is CN1CCN(C(=O)Cc2ccc(C(N)=NO)cc2)CC1=O.
What is the InChIKey of N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide?
The InChIKey is XKIJOEXSMZQCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-17-6-7-18(9-13(17)20)12(19)8-10-2-4-11(5-3-10)14(15)16-21/h2-5,21H,6-9H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide?
N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide has a molecular weight of 290.32 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]benzenecarboximidamide is sourced from PubChem (CID 77051993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).