N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide

C33H38N4O5 — CID 75600398

IUPACN-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide
SMILESCC(C)c1oc2ccccc2c1COc1ccc(C(=O)NCC(C(=O)NO)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H38N4O5/c1-23(2)31-28(27-10-6-7-11-30(27)42-31)22-41-26-14-12-25(13-15-26)32(38)34-20-29(33(39)35-40)37-18-16-36(17-19-37)21-24-8-4-3-5-9-24/h3-15,23,29,40H,16-22H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyULAFIETVQGXWGL-UHFFFAOYSA-N
MW570.69 g/mol
LogP4.56
Rot. Bonds11

About N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide

N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide (PubChem CID 75600398) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide
PubChem CID75600398
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide
SMILESCC(C)c1oc2ccccc2c1COc1ccc(C(=O)NCC(C(=O)NO)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C33H38N4O5/c1-23(2)31-28(27-10-6-7-11-30(27)42-31)22-41-26-14-12-25(13-15-26)32(38)34-20-29(33(39)35-40)37-18-16-36(17-19-37)21-24-8-4-3-5-9-24/h3-15,23,29,40H,16-22H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyULAFIETVQGXWGL-UHFFFAOYSA-N
XLogP4.56
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzamide
CID 75600335
N-[(2S)-3-(hydroxyamino)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 51030462
methyl (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methoxy]benzoyl]amino]propanoate
CID 86667917
N-[(2S)-3-(hydroxyamino)-3-oxo-2-(4-propylsulfonylpiperazin-1-yl)propyl]-4-[(2-methyl-1H-indol-3-yl)methoxy]benzamide
CID 88584775
4-[(4-cyanophenyl)methoxy]-N-[3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 75602043
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-[2-(azocan-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(5-methyl-1H-pyrazol-4-yl)methoxy]benzamide
CID 75602172
(2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid
CID 67056976
4-but-2-ynoxy-N-[(2S)-3-(hydroxyamino)-3-oxo-2-piperidin-1-ylpropyl]benzamide
CID 50990949
4-(4-benzylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzamide
CID 109043879
N-[2-(4-benzoylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-(piperidin-4-ylmethoxy)benzamide
CID 75600381
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75303849

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide (CID 75600398) is N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide is CC(C)c1oc2ccccc2c1COc1ccc(C(=O)NCC(C(=O)NO)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide?
The InChIKey is ULAFIETVQGXWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-23(2)31-28(27-10-6-7-11-30(27)42-31)22-41-26-14-12-25(13-15-26)32(38)34-20-29(33(39)35-40)37-18-16-36(17-19-37)21-24-8-4-3-5-9-24/h3-15,23,29,40H,16-22H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide?
N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide has a molecular weight of 570.69 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-3-(hydroxyamino)-3-oxopropyl]-4-[(2-propan-2-yl-1-benzofuran-3-yl)methoxy]benzamide is sourced from PubChem (CID 75600398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).