(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride

C20H23Br2Cl2N3O3 — CID 11635621

IUPAC(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
SMILESCl.NCCCOc1c(Br)cc(C/C(=N\O)C(=O)NCCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C20H22Br2ClN3O3.ClH/c21-16-10-14(11-17(22)19(16)29-9-1-7-24)12-18(26-28)20(27)25-8-6-13-2-4-15(23)5-3-13;/h2-5,10-11,28H,1,6-9,12,24H2,(H,25,27);1H/b26-18+;
InChIKeyQTPLGBXYEGCSQU-DEGQLRSHSA-N
MW584.14 g/mol
LogP4.75
Rot. Bonds10

About (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride

(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride (PubChem CID 11635621) has the molecular formula C20H23Br2Cl2N3O3 and a molecular weight of 584.14 g/mol. Its IUPAC name is (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride.

Molecular Properties

Compound Name(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
PubChem CID11635621
Molecular FormulaC20H23Br2Cl2N3O3
Molecular Weight584.14 g/mol
Exact Mass580.95
IUPAC Name(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
SMILESCl.NCCCOc1c(Br)cc(C/C(=N\O)C(=O)NCCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C20H22Br2ClN3O3.ClH/c21-16-10-14(11-17(22)19(16)29-9-1-7-24)12-18(26-28)20(27)25-8-6-13-2-4-15(23)5-3-13;/h2-5,10-11,28H,1,6-9,12,24H2,(H,25,27);1H/b26-18+;
InChIKeyQTPLGBXYEGCSQU-DEGQLRSHSA-N
XLogP4.75
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.14
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 11650000
(2Z)-3-[2-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 45265804
(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 11592301
(2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride
CID 10076080
N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
CID 85154864
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
CID 127039321
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
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-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
CID 23427399
(2E)-3-[3-bromo-5-[2,6-dibromo-4-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]phenoxy]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 11829144
(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-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride?
The IUPAC name of (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride (CID 11635621) is (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride.
What is the SMILES notation for (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride?
The canonical SMILES for (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride is Cl.NCCCOc1c(Br)cc(C/C(=N\O)C(=O)NCCc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride?
The InChIKey is QTPLGBXYEGCSQU-DEGQLRSHSA-N. The full InChI is InChI=1S/C20H22Br2ClN3O3.ClH/c21-16-10-14(11-17(22)19(16)29-9-1-7-24)12-18(26-28)20(27)25-8-6-13-2-4-15(23)5-3-13;/h2-5,10-11,28H,1,6-9,12,24H2,(H,25,27);1H/b26-18+;.
What are the key properties of (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride?
(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride has a molecular weight of 584.14 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride is sourced from PubChem (CID 11635621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).