N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide

C31H32N2O5 — CID 121270600

IUPACN-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
SMILES[2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)NO)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C31H32N2O5/c34-30(32-36)15-5-2-8-20-37-29-13-7-6-12-27(29)23-33(22-24-10-3-1-4-11-24)31(35)26-18-16-25(17-19-26)28-14-9-21-38-28/h1,3-4,6-7,9-14,16-19,21,36H,2,5,8,15,20,22-23H2,(H,32,34)/i22D2
InChIKeyFTVZFAAUHDWUTJ-CVKSOVQJSA-N
MW514.62 g/mol
LogP6.23
Rot. Bonds13

About N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide

N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide (PubChem CID 121270600) has the molecular formula C31H32N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
PubChem CID121270600
Molecular FormulaC31H32N2O5
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC NameN-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide
SMILES[2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)NO)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C31H32N2O5/c34-30(32-36)15-5-2-8-20-37-29-13-7-6-12-27(29)23-33(22-24-10-3-1-4-11-24)31(35)26-18-16-25(17-19-26)28-14-9-21-38-28/h1,3-4,6-7,9-14,16-19,21,36H,2,5,8,15,20,22-23H2,(H,32,34)/i22D2
InChIKeyFTVZFAAUHDWUTJ-CVKSOVQJSA-N
XLogP6.23
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.23
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methylbenzofuran, 25
CID 25138262
2-Isopropylbenzofuran, 28
CID 25138265
6-[2-({cyclopropyl[4-(Furan-2-Yl)benzene-1-Carbonyl]amino}methyl)phenoxy]hexanoic Acid
CID 86281822
(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
CID 121269371
6-[2-({[4-(Furan-2-Yl)benzene-1-Carbonyl](Propan-2-Yl)amino}methyl)phenoxy]hexanoic Acid
CID 117629789
(E)-3-[4-[[2-(1-benzofuran-3-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 9858986
(E)-3-(1'-benzoyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)-N-hydroxyprop-2-enamide
CID 44253505
US10188627, Comparator Cmpd. 1
CID 117629817
Synthesis of (E)-6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)-3-methylhex-2-enoic acid
CID 121269378
(E)-6-[2-[[[3-fluoro-4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269380
Synthesis of (E)-6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)hex-2-enoic acid
CID 121269382
(E)-6-[4-fluoro-2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269416

Frequently Asked Questions

What is the IUPAC name of N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide?
The IUPAC name of N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide (CID 121270600) is N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide.
What is the SMILES notation for N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide?
The canonical SMILES for N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide is [2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)NO)C(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide?
The InChIKey is FTVZFAAUHDWUTJ-CVKSOVQJSA-N. The full InChI is InChI=1S/C31H32N2O5/c34-30(32-36)15-5-2-8-20-37-29-13-7-6-12-27(29)23-33(22-24-10-3-1-4-11-24)31(35)26-18-16-25(17-19-26)28-14-9-21-38-28/h1,3-4,6-7,9-14,16-19,21,36H,2,5,8,15,20,22-23H2,(H,32,34)/i22D2.
What are the key properties of N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide?
N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide has a molecular weight of 514.62 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dideuterio(phenyl)methyl]-4-(furan-2-yl)-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]benzamide is sourced from PubChem (CID 121270600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).