(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride

C21H26Br2ClN3O4 — CID 11592301

IUPAC(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride
SMILESCOc1ccc(CCNC(=O)/C(Cc2cc(Br)c(OCCCN)c(Br)c2)=N/O)cc1.Cl
InChIInChI=1S/C21H25Br2N3O4.ClH/c1-29-16-5-3-14(4-6-16)7-9-25-21(27)19(26-28)13-15-11-17(22)20(18(23)12-15)30-10-2-8-24;/h3-6,11-12,28H,2,7-10,13,24H2,1H3,(H,25,27);1H/b26-19+;
InChIKeyWBZVZSVFEDJPID-MGXPCBRFSA-N
MW579.72 g/mol
LogP4.10
Rot. Bonds11

About (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride

(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride (PubChem CID 11592301) has the molecular formula C21H26Br2ClN3O4 and a molecular weight of 579.72 g/mol. Its IUPAC name is (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride
PubChem CID11592301
Molecular FormulaC21H26Br2ClN3O4
Molecular Weight579.72 g/mol
Exact Mass577.00
IUPAC Name(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride
SMILESCOc1ccc(CCNC(=O)/C(Cc2cc(Br)c(OCCCN)c(Br)c2)=N/O)cc1.Cl
InChIInChI=1S/C21H25Br2N3O4.ClH/c1-29-16-5-3-14(4-6-16)7-9-25-21(27)19(26-28)13-15-11-17(22)20(18(23)12-15)30-10-2-8-24;/h3-6,11-12,28H,2,7-10,13,24H2,1H3,(H,25,27);1H/b26-19+;
InChIKeyWBZVZSVFEDJPID-MGXPCBRFSA-N
XLogP4.10
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 54.10
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

(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 11635621
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
CID 127039321
(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
N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 85038882
N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
CID 162856849
N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
CID 85154864
methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate
CID 10985336
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide
CID 56589774
(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 10552935
(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
3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
CID 23427399

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride?
The IUPAC name of (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride (CID 11592301) is (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride?
The canonical SMILES for (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride is COc1ccc(CCNC(=O)/C(Cc2cc(Br)c(OCCCN)c(Br)c2)=N/O)cc1.Cl.
What is the InChIKey of (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride?
The InChIKey is WBZVZSVFEDJPID-MGXPCBRFSA-N. The full InChI is InChI=1S/C21H25Br2N3O4.ClH/c1-29-16-5-3-14(4-6-16)7-9-25-21(27)19(26-28)13-15-11-17(22)20(18(23)12-15)30-10-2-8-24;/h3-6,11-12,28H,2,7-10,13,24H2,1H3,(H,25,27);1H/b26-19+;.
What are the key properties of (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride?
(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride has a molecular weight of 579.72 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 11592301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).