N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide

C24H23BrN2O4 — CID 71616759

IUPACN'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide
SMILESCOc1ccccc1N(Cc1cccc(Br)c1)C(=O)CCC(=O)Nc1ccccc1O
InChIInChI=1S/C24H23BrN2O4/c1-31-22-12-5-3-10-20(22)27(16-17-7-6-8-18(25)15-17)24(30)14-13-23(29)26-19-9-2-4-11-21(19)28/h2-12,15,28H,13-14,16H2,1H3,(H,26,29)
InChIKeyHSBAZHBAJRWGDW-UHFFFAOYSA-N
MW483.36 g/mol
LogP5.12
Rot. Bonds8

About N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide

N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide (PubChem CID 71616759) has the molecular formula C24H23BrN2O4 and a molecular weight of 483.36 g/mol. Its IUPAC name is N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide
PubChem CID71616759
Molecular FormulaC24H23BrN2O4
Molecular Weight483.36 g/mol
Exact Mass482.08
IUPAC NameN'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide
SMILESCOc1ccccc1N(Cc1cccc(Br)c1)C(=O)CCC(=O)Nc1ccccc1O
InChIInChI=1S/C24H23BrN2O4/c1-31-22-12-5-3-10-20(22)27(16-17-7-6-8-18(25)15-17)24(30)14-13-23(29)26-19-9-2-4-11-21(19)28/h2-12,15,28H,13-14,16H2,1H3,(H,26,29)
InChIKeyHSBAZHBAJRWGDW-UHFFFAOYSA-N
XLogP5.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate
CID 71615936
N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide
CID 71617100
N-hydroxy-N'-(2-methoxyphenyl)-N'-[[3-[(2-phenylacetyl)amino]phenyl]methyl]heptanediamide
CID 155512881
N-[(3-bromophenyl)methyl]-2-methoxy-N-methylaniline
CID 60965802
3-(N-acetyl-2-methoxyanilino)-N-(2-ethylphenyl)propanamide
CID 113128790
2-amino-N-benzyl-N-(2-methoxyphenyl)acetamide
CID 39369464
3-(N-acetyl-2-methoxyanilino)-N-(2-fluorophenyl)propanamide
CID 113128801
3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)propanamide
CID 12822107
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
3-(N-acetyl-2-methoxyanilino)-N-(2,4-dimethoxyphenyl)propanamide
CID 113128824
3-(N-acetyl-2-methoxyanilino)-N-(3-acetylphenyl)propanamide
CID 113128829
3-(N-acetyl-2-methoxyanilino)-N-(2,5-dimethoxyphenyl)propanamide
CID 113128823

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide?
The IUPAC name of N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide (CID 71616759) is N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide?
The canonical SMILES for N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide is COc1ccccc1N(Cc1cccc(Br)c1)C(=O)CCC(=O)Nc1ccccc1O.
What is the InChIKey of N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide?
The InChIKey is HSBAZHBAJRWGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O4/c1-31-22-12-5-3-10-20(22)27(16-17-7-6-8-18(25)15-17)24(30)14-13-23(29)26-19-9-2-4-11-21(19)28/h2-12,15,28H,13-14,16H2,1H3,(H,26,29).
What are the key properties of N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide?
N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide has a molecular weight of 483.36 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide is sourced from PubChem (CID 71616759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).