4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide

C19H25N3O4 — CID 50990949

IUPAC4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
SMILESCC#CCOc1ccc(C(=O)NC[C@@H](C(=O)NO)N2CCCCC2)cc1
InChIInChI=1S/C19H25N3O4/c1-2-3-13-26-16-9-7-15(8-10-16)18(23)20-14-17(19(24)21-25)22-11-5-4-6-12-22/h7-10,17,25H,4-6,11-14H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1
InChIKeyLFORXWHNWSTJGB-KRWDZBQOSA-N
MW359.43 g/mol
LogP1.18
Rot. Bonds7

About 4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide

4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide (PubChem CID 50990949) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide.

Molecular Properties

Compound Name4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
PubChem CID50990949
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
SMILESCC#CCOc1ccc(C(=O)NC[C@@H](C(=O)NO)N2CCCCC2)cc1
InChIInChI=1S/C19H25N3O4/c1-2-3-13-26-16-9-7-15(8-10-16)18(23)20-14-17(19(24)21-25)22-11-5-4-6-12-22/h7-10,17,25H,4-6,11-14H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1
InChIKeyLFORXWHNWSTJGB-KRWDZBQOSA-N
XLogP1.18
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid
CID 67056339
methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate
CID 123687132
4-[(4-cyanophenyl)methoxy]-N-[3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 75602043
N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide
CID 75602172
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide
CID 87344530
N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]-4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzamide
CID 51034645
3-[[4-[(4-cyanophenyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoic acid
CID 67056388
methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate
CID 88876311
N-[3-(hydroxyamino)-3-oxo-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]-4-[(1-methylpiperidin-4-yl)methoxy]benzamide
CID 75600338
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 112503883
N-[2-(4-benzoylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide
CID 75600381

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide?
The IUPAC name of 4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide (CID 50990949) is 4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide.
What is the SMILES notation for 4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide?
The canonical SMILES for 4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide is CC#CCOc1ccc(C(=O)NC[C@@H](C(=O)NO)N2CCCCC2)cc1.
What is the InChIKey of 4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide?
The InChIKey is LFORXWHNWSTJGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-2-3-13-26-16-9-7-15(8-10-16)18(23)20-14-17(19(24)21-25)22-11-5-4-6-12-22/h7-10,17,25H,4-6,11-14H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1.
What are the key properties of 4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide?
4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide has a molecular weight of 359.43 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide is sourced from PubChem (CID 50990949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).