N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

C25H27N3O5 — CID 59417338

IUPACN-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
SMILESO=C(NC(C(=O)NO)C1(O)CC1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C25H27N3O5/c29-23(26-22(24(30)27-32)25(31)11-12-25)21-9-7-19(8-10-21)2-1-18-3-5-20(6-4-18)17-28-13-15-33-16-14-28/h3-10,22,31-32H,11-17H2,(H,26,29)(H,27,30)
InChIKeyBJFAZURNRHGYBT-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.05
Rot. Bonds6

About N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide (PubChem CID 59417338) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
PubChem CID59417338
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
SMILESO=C(NC(C(=O)NO)C1(O)CC1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C25H27N3O5/c29-23(26-22(24(30)27-32)25(31)11-12-25)21-9-7-19(8-10-21)2-1-18-3-5-20(6-4-18)17-28-13-15-33-16-14-28/h3-10,22,31-32H,11-17H2,(H,26,29)(H,27,30)
InChIKeyBJFAZURNRHGYBT-UHFFFAOYSA-N
XLogP1.05
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417273
N-[4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87072920
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
CID 87084906
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 58342566
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59417218
N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]-4-[(E)-5-[4-(morpholin-4-ylmethyl)phenyl]pent-2-en-4-yn-2-yl]benzamide
CID 163588339
4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417031
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
CID 59697153
N-(3-methylbutan-2-yl)-4-(morpholin-4-ylmethyl)benzamide
CID 133244954

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide (CID 59417338) is N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide is O=C(NC(C(=O)NO)C1(O)CC1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The InChIKey is BJFAZURNRHGYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c29-23(26-22(24(30)27-32)25(31)11-12-25)21-9-7-19(8-10-21)2-1-18-3-5-20(6-4-18)17-28-13-15-33-16-14-28/h3-10,22,31-32H,11-17H2,(H,26,29)(H,27,30).
What are the key properties of N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide has a molecular weight of 449.51 g/mol, XLogP of 1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 59417338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).