(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide

C22H25Br4N3O4 — CID 127039321

IUPAC(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
SMILESCNCCCOc1c(Br)cc(CCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/O)cc1Br
InChIInChI=1S/C22H25Br4N3O4/c1-27-5-3-7-33-21-17(25)8-13(9-18(21)26)4-6-28-22(30)19(29-31)12-14-10-15(23)20(32-2)16(24)11-14/h8-11,27,31H,3-7,12H2,1-2H3,(H,28,30)/b29-19+
InChIKeyGTDUPJAILGQJRR-VUTHCHCSSA-N
MW715.07 g/mol
LogP5.47
Rot. Bonds12

About (2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide

(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 127039321) has the molecular formula C22H25Br4N3O4 and a molecular weight of 715.07 g/mol. Its IUPAC name is (2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID127039321
Molecular FormulaC22H25Br4N3O4
Molecular Weight715.07 g/mol
Exact Mass710.86
IUPAC Name(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
SMILESCNCCCOc1c(Br)cc(CCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/O)cc1Br
InChIInChI=1S/C22H25Br4N3O4/c1-27-5-3-7-33-21-17(25)8-13(9-18(21)26)4-6-28-22(30)19(29-31)12-14-10-15(23)20(32-2)16(24)11-14/h8-11,27,31H,3-7,12H2,1-2H3,(H,28,30)/b29-19+
InChIKeyGTDUPJAILGQJRR-VUTHCHCSSA-N
XLogP5.47
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.07
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
CID 162856849
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide
CID 56589774
(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 11592301
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
methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate
CID 10985336
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
N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
CID 85154864
(2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride
CID 10076080
3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
CID 23427399
(2Z)-3-[2-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 45265804
(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)
CID 10101897

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide (CID 127039321) is (2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide is CNCCCOc1c(Br)cc(CCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/O)cc1Br.
What is the InChIKey of (2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is GTDUPJAILGQJRR-VUTHCHCSSA-N. The full InChI is InChI=1S/C22H25Br4N3O4/c1-27-5-3-7-33-21-17(25)8-13(9-18(21)26)4-6-28-22(30)19(29-31)12-14-10-15(23)20(32-2)16(24)11-14/h8-11,27,31H,3-7,12H2,1-2H3,(H,28,30)/b29-19+.
What are the key properties of (2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide?
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 715.07 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 127039321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).