N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide

C22H31N5O4 — CID 75602172

IUPACN-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide
SMILESCc1[nH]ncc1COc1ccc(C(=O)NCC(C(=O)NO)N2CCCCCCC2)cc1
InChIInChI=1S/C22H31N5O4/c1-16-18(13-24-25-16)15-31-19-9-7-17(8-10-19)21(28)23-14-20(22(29)26-30)27-11-5-3-2-4-6-12-27/h7-10,13,20,30H,2-6,11-12,14-15H2,1H3,(H,23,28)(H,24,25)(H,26,29)
InChIKeyJLJYMYIBPVEOSS-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.17
Rot. Bonds8

About N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide

N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide (PubChem CID 75602172) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide
PubChem CID75602172
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC NameN-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide
SMILESCc1[nH]ncc1COc1ccc(C(=O)NCC(C(=O)NO)N2CCCCCCC2)cc1
InChIInChI=1S/C22H31N5O4/c1-16-18(13-24-25-16)15-31-19-9-7-17(8-10-19)21(28)23-14-20(22(29)26-30)27-11-5-3-2-4-6-12-27/h7-10,13,20,30H,2-6,11-12,14-15H2,1H3,(H,23,28)(H,24,25)(H,26,29)
InChIKeyJLJYMYIBPVEOSS-UHFFFAOYSA-N
XLogP2.17
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.17
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'}

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Related Compounds

4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 50990949
4-[(4-cyanophenyl)methoxy]-N-[3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 75602043
N-[(2S)-3-(hydroxyamino)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 51030462
N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]-4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzamide
CID 51034645
N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide
CID 88584775
methyl 3-[[4-[(2-bromo-4-pyridinyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoate
CID 88876311
2-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide
CID 140587285
(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
3-[[4-[(4-cyanophenyl)methoxy]benzoyl]amino]-2-piperidin-1-ylpropanoic acid
CID 67056388
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-propoxybenzamide
CID 61021408
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[(2S)-2-piperidin-1-ylpropyl]benzamide
CID 51967020

Frequently Asked Questions

What is the IUPAC name of N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide?
The IUPAC name of N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide (CID 75602172) is N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide?
The canonical SMILES for N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide is Cc1[nH]ncc1COc1ccc(C(=O)NCC(C(=O)NO)N2CCCCCCC2)cc1.
What is the InChIKey of N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide?
The InChIKey is JLJYMYIBPVEOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-16-18(13-24-25-16)15-31-19-9-7-17(8-10-19)21(28)23-14-20(22(29)26-30)27-11-5-3-2-4-6-12-27/h7-10,13,20,30H,2-6,11-12,14-15H2,1H3,(H,23,28)(H,24,25)(H,26,29).
What are the key properties of N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide?
N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide has a molecular weight of 429.52 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide is sourced from PubChem (CID 75602172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).