N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide

C17H17Br2NO4 — CID 124639942

IUPACN-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide
SMILESCOc1cc(Br)c(CN(C=O)[C@@H](C)c2ccc(O)c(Br)c2)cc1O
InChIInChI=1S/C17H17Br2NO4/c1-10(11-3-4-15(22)14(19)5-11)20(9-21)8-12-6-16(23)17(24-2)7-13(12)18/h3-7,9-10,22-23H,8H2,1-2H3/t10-/m0/s1
InChIKeyWXTWFIISRBSIFH-JTQLQIEISA-N
MW459.13 g/mol
LogP4.35
Rot. Bonds6

About N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide

N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide (PubChem CID 124639942) has the molecular formula C17H17Br2NO4 and a molecular weight of 459.13 g/mol. Its IUPAC name is N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide.

Molecular Properties

Compound NameN-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide
PubChem CID124639942
Molecular FormulaC17H17Br2NO4
Molecular Weight459.13 g/mol
Exact Mass456.95
IUPAC NameN-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide
SMILESCOc1cc(Br)c(CN(C=O)[C@@H](C)c2ccc(O)c(Br)c2)cc1O
InChIInChI=1S/C17H17Br2NO4/c1-10(11-3-4-15(22)14(19)5-11)20(9-21)8-12-6-16(23)17(24-2)7-13(12)18/h3-7,9-10,22-23H,8H2,1-2H3/t10-/m0/s1
InChIKeyWXTWFIISRBSIFH-JTQLQIEISA-N
XLogP4.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.13
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal
CID 117400806
4-bromo-5-(hydroxymethyl)-2-methoxyphenol
CID 637415
5-bromo-4-(2-hydroxypropyl)-2-methoxyphenol
CID 117406460
5-(2-aminobutyl)-4-bromo-2-methoxyphenol
CID 170888665
4-[1-[bis(2-methylpropyl)amino]ethyl]-2-methoxyphenol
CID 82981648
2-[ethyl(formyl)amino]-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 63687210
1-(2-bromo-4,5-dimethoxyphenyl)-N,N-dimethylmethanamine
CID 13212596
2-bromo-4-[hydroxy(methoxy)methyl]phenol
CID 139576076
2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
CID 90358895
5-bromo-4-[(hydroxyamino)methyl]-2-methoxyphenol
CID 117372651
4-(aminooxymethyl)-5-bromo-2-methoxyphenol
CID 117372670
5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
CID 111122786

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide?
The IUPAC name of N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide (CID 124639942) is N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide.
What is the SMILES notation for N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide?
The canonical SMILES for N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide is COc1cc(Br)c(CN(C=O)[C@@H](C)c2ccc(O)c(Br)c2)cc1O.
What is the InChIKey of N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide?
The InChIKey is WXTWFIISRBSIFH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17Br2NO4/c1-10(11-3-4-15(22)14(19)5-11)20(9-21)8-12-6-16(23)17(24-2)7-13(12)18/h3-7,9-10,22-23H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide?
N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide has a molecular weight of 459.13 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[(1S)-1-(3-bromo-4-hydroxyphenyl)ethyl]formamide is sourced from PubChem (CID 124639942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).