N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide

C20H26N4O5 — CID 177377681

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide
SMILESCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIInChI=1S/C20H26N4O5/c1-24-16(20(28)22-13-18(24)26)12-14-7-9-15(10-8-14)19(27)21-11-5-3-2-4-6-17(25)23-29/h7-10,12,29H,2-6,11,13H2,1H3,(H,21,27)(H,22,28)(H,23,25)/b16-12-
InChIKeyOMWKLIAWIVALKF-VBKFSLOCSA-N
MW402.45 g/mol
LogP0.80
Rot. Bonds9

About N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide

N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide (PubChem CID 177377681) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide
PubChem CID177377681
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide
SMILESCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIInChI=1S/C20H26N4O5/c1-24-16(20(28)22-13-18(24)26)12-14-7-9-15(10-8-14)19(27)21-11-5-3-2-4-6-17(25)23-29/h7-10,12,29H,2-6,11,13H2,1H3,(H,21,27)(H,22,28)(H,23,25)/b16-12-
InChIKeyOMWKLIAWIVALKF-VBKFSLOCSA-N
XLogP0.80
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

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CID 137553162
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CID 134823859
US10414797, Example 16
CID 135370401
4-(4-Methylbenzoyl)piperazine-2,6-dione
CID 576804
N-[(Z)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1724396
4-methyl-N-(2-oxoazepan-3-yl)benzamide
CID 2813200
Benzamide, N-(2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-, (E)-
CID 781134
N-[1-(2-Morpholin-4-yl-ethylcarbamoyl)-2-phenyl-vinyl]-benzamide
CID 2873163
N-[1-(4-Methyl-piperidine-1-carbonyl)-2-phenyl-vinyl]-benzamide
CID 5391769
N-[2-(cyclohexylamino)-2-oxoethyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylbenzamide
CID 132515050
N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide
CID 134812689
N-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 163183437

Frequently Asked Questions

What is the IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide (CID 177377681) is N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide is CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCCCCC(=O)NO)cc1.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide?
The InChIKey is OMWKLIAWIVALKF-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-24-16(20(28)22-13-18(24)26)12-14-7-9-15(10-8-14)19(27)21-11-5-3-2-4-6-17(25)23-29/h7-10,12,29H,2-6,11,13H2,1H3,(H,21,27)(H,22,28)(H,23,25)/b16-12-.
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide has a molecular weight of 402.45 g/mol, XLogP of 0.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-4-[(Z)-(1-methyl-3,6-dioxopiperazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 177377681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).