N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide

C21H25BrN2O5 — CID 71617100

IUPACN'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide
SMILESCOc1ccc(N(Cc2cccc(Br)c2)C(=O)CCCCC(=O)NO)c(OC)c1
InChIInChI=1S/C21H25BrN2O5/c1-28-17-10-11-18(19(13-17)29-2)24(14-15-6-5-7-16(22)12-15)21(26)9-4-3-8-20(25)23-27/h5-7,10-13,27H,3-4,8-9,14H2,1-2H3,(H,23,25)
InChIKeyUZQOUJLVPNPTEQ-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.07
Rot. Bonds10

About N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide

N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide (PubChem CID 71617100) has the molecular formula C21H25BrN2O5 and a molecular weight of 465.34 g/mol. Its IUPAC name is N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide.

Molecular Properties

Compound NameN'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide
PubChem CID71617100
Molecular FormulaC21H25BrN2O5
Molecular Weight465.34 g/mol
Exact Mass464.09
IUPAC NameN'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide
SMILESCOc1ccc(N(Cc2cccc(Br)c2)C(=O)CCCCC(=O)NO)c(OC)c1
InChIInChI=1S/C21H25BrN2O5/c1-28-17-10-11-18(19(13-17)29-2)24(14-15-6-5-7-16(22)12-15)21(26)9-4-3-8-20(25)23-27/h5-7,10-13,27H,3-4,8-9,14H2,1-2H3,(H,23,25)
InChIKeyUZQOUJLVPNPTEQ-UHFFFAOYSA-N
XLogP4.07
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.07
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

N-hydroxy-N'-(2-methoxyphenyl)-N'-[[3-[(2-phenylacetyl)amino]phenyl]methyl]heptanediamide
CID 155512881
S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate
CID 71615936
N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide
CID 71616759
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125112754
(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55596614
2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132628007
2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132630361
N-hydroxy-8-(3-methoxyphenyl)octanamide
CID 155529506
2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228546
3-(N-acetyl-2,4-dimethoxyanilino)-N-benzylpropanamide
CID 113130084
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100641853
(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125082815

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide?
The IUPAC name of N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide (CID 71617100) is N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide.
What is the SMILES notation for N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide?
The canonical SMILES for N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide is COc1ccc(N(Cc2cccc(Br)c2)C(=O)CCCCC(=O)NO)c(OC)c1.
What is the InChIKey of N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide?
The InChIKey is UZQOUJLVPNPTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O5/c1-28-17-10-11-18(19(13-17)29-2)24(14-15-6-5-7-16(22)12-15)21(26)9-4-3-8-20(25)23-27/h5-7,10-13,27H,3-4,8-9,14H2,1-2H3,(H,23,25).
What are the key properties of N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide?
N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide has a molecular weight of 465.34 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide is sourced from PubChem (CID 71617100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).