N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide

C21H24N2O6 — CID 57170799

IUPACN-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide
SMILESCOc1ccc(CN(C(=O)CCC(=O)NO)[C@]2(O)CCc3ccccc32)cc1O
InChIInChI=1S/C21H24N2O6/c1-29-18-7-6-14(12-17(18)24)13-23(20(26)9-8-19(25)22-28)21(27)11-10-15-4-2-3-5-16(15)21/h2-7,12,24,27-28H,8-11,13H2,1H3,(H,22,25)/t21-/m0/s1
InChIKeyOIHBATIOQFUJKV-NRFANRHFSA-N
MW400.43 g/mol
LogP1.81
Rot. Bonds7

About N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide

N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide (PubChem CID 57170799) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide.

Molecular Properties

Compound NameN-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide
PubChem CID57170799
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC NameN-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide
SMILESCOc1ccc(CN(C(=O)CCC(=O)NO)[C@]2(O)CCc3ccccc32)cc1O
InChIInChI=1S/C21H24N2O6/c1-29-18-7-6-14(12-17(18)24)13-23(20(26)9-8-19(25)22-28)21(27)11-10-15-4-2-3-5-16(15)21/h2-7,12,24,27-28H,8-11,13H2,1H3,(H,22,25)/t21-/m0/s1
InChIKeyOIHBATIOQFUJKV-NRFANRHFSA-N
XLogP1.81
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide with MolForge

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Related Compounds

2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
CID 95121443
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 119744992
2-[(3-hydroxy-4-methoxyphenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 79833184
3-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119301207
3-[2-[2-carboxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]propanoic acid
CID 23205610
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(methoxymethyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 120625054
5-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-2-methoxyphenol
CID 82983306
3-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 103737026
N-[[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 95983104
1-[2-(hydroxyamino)-2-oxoethyl]-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,3-dihydroindene-1-carboxamide
CID 22946164
2-[ethyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 82978813

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide?
The IUPAC name of N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide (CID 57170799) is N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide.
What is the SMILES notation for N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide?
The canonical SMILES for N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide is COc1ccc(CN(C(=O)CCC(=O)NO)[C@]2(O)CCc3ccccc32)cc1O.
What is the InChIKey of N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide?
The InChIKey is OIHBATIOQFUJKV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-29-18-7-6-14(12-17(18)24)13-23(20(26)9-8-19(25)22-28)21(27)11-10-15-4-2-3-5-16(15)21/h2-7,12,24,27-28H,8-11,13H2,1H3,(H,22,25)/t21-/m0/s1.
What are the key properties of N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide?
N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide has a molecular weight of 400.43 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N'-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]-N'-[(3-hydroxy-4-methoxyphenyl)methyl]butanediamide is sourced from PubChem (CID 57170799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).