N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide

C16H18N4O5 — CID 177377682

IUPACN-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide
SMILESCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCC(=O)NO)cc1
InChIInChI=1S/C16H18N4O5/c1-20-12(16(24)18-9-14(20)22)8-10-2-4-11(5-3-10)15(23)17-7-6-13(21)19-25/h2-5,8,25H,6-7,9H2,1H3,(H,17,23)(H,18,24)(H,19,21)/b12-8-
InChIKeyRSNIBRDBUZUEQC-WQLSENKSSA-N
MW346.34 g/mol
LogP-0.76
Rot. Bonds5

About N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide

N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide (PubChem CID 177377682) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide
PubChem CID177377682
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC NameN-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide
SMILESCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCC(=O)NO)cc1
InChIInChI=1S/C16H18N4O5/c1-20-12(16(24)18-9-14(20)22)8-10-2-4-11(5-3-10)15(23)17-7-6-13(21)19-25/h2-5,8,25H,6-7,9H2,1H3,(H,17,23)(H,18,24)(H,19,21)/b12-8-
InChIKeyRSNIBRDBUZUEQC-WQLSENKSSA-N
XLogP-0.76
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide?
The IUPAC name of N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide (CID 177377682) is N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide.
What is the SMILES notation for N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide?
The canonical SMILES for N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide is CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCC(=O)NO)cc1.
What is the InChIKey of N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide?
The InChIKey is RSNIBRDBUZUEQC-WQLSENKSSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-20-12(16(24)18-9-14(20)22)8-10-2-4-11(5-3-10)15(23)17-7-6-13(21)19-25/h2-5,8,25H,6-7,9H2,1H3,(H,17,23)(H,18,24)(H,19,21)/b12-8-.
What are the key properties of N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide?
N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide has a molecular weight of 346.34 g/mol, XLogP of -0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxyamino)-3-oxopropyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 177377682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).