methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate

C24H28Br3N3O6 — CID 10985336

IUPACmethyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CCCOc1c(Br)cc(CCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/O)cc1Br
InChIInChI=1S/C24H28Br3N3O6/c1-30(24(32)35-3)9-4-10-36-22-18(26)12-16(13-19(22)27)7-8-28-23(31)20(29-33)14-15-5-6-21(34-2)17(25)11-15/h5-6,11-13,33H,4,7-10,14H2,1-3H3,(H,28,31)/b29-20+
InChIKeyMEVGLLZJEYGKGP-ZTKZIYFRSA-N
MW694.22 g/mol
LogP5.18
Rot. Bonds12

About methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate

methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate (PubChem CID 10985336) has the molecular formula C24H28Br3N3O6 and a molecular weight of 694.22 g/mol. Its IUPAC name is methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate
PubChem CID10985336
Molecular FormulaC24H28Br3N3O6
Molecular Weight694.22 g/mol
Exact Mass690.95
IUPAC Namemethyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CCCOc1c(Br)cc(CCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/O)cc1Br
InChIInChI=1S/C24H28Br3N3O6/c1-30(24(32)35-3)9-4-10-36-22-18(26)12-16(13-19(22)27)7-8-28-23(31)20(29-33)14-15-5-6-21(34-2)17(25)11-15/h5-6,11-13,33H,4,7-10,14H2,1-3H3,(H,28,31)/b29-20+
InChIKeyMEVGLLZJEYGKGP-ZTKZIYFRSA-N
XLogP5.18
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.22
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide
CID 172928324
(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 10552935
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
CID 127039321
(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 11592301
N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
CID 162856849
N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 85038882
(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 11635621
(2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide
CID 71665190
3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]propyl-methylamino]butyl-methylamino]propyl]-2-hydroxyiminopropanamide
CID 162875481
(2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride
CID 10076080
(2E)-3-[2-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 11650000
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide
CID 56589774

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate?
The IUPAC name of methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate (CID 10985336) is methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate is COC(=O)N(C)CCCOc1c(Br)cc(CCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/O)cc1Br.
What is the InChIKey of methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate?
The InChIKey is MEVGLLZJEYGKGP-ZTKZIYFRSA-N. The full InChI is InChI=1S/C24H28Br3N3O6/c1-30(24(32)35-3)9-4-10-36-22-18(26)12-16(13-19(22)27)7-8-28-23(31)20(29-33)14-15-5-6-21(34-2)17(25)11-15/h5-6,11-13,33H,4,7-10,14H2,1-3H3,(H,28,31)/b29-20+.
What are the key properties of methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate?
methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate has a molecular weight of 694.22 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 10985336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).