N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide

C21H25Br2N3O3 — CID 162856849

IUPACN-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
SMILESCNCCCOc1c(Br)cc(CCNC(=O)C(Cc2ccccc2)=NO)cc1Br
InChIInChI=1S/C21H25Br2N3O3/c1-24-9-5-11-29-20-17(22)12-16(13-18(20)23)8-10-25-21(27)19(26-28)14-15-6-3-2-4-7-15/h2-4,6-7,12-13,24,28H,5,8-11,14H2,1H3,(H,25,27)
InChIKeyVNDUXZIXUOPMIK-UHFFFAOYSA-N
MW527.26 g/mol
LogP3.93
Rot. Bonds11

About N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide

N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide (PubChem CID 162856849) has the molecular formula C21H25Br2N3O3 and a molecular weight of 527.26 g/mol. Its IUPAC name is N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
PubChem CID162856849
Molecular FormulaC21H25Br2N3O3
Molecular Weight527.26 g/mol
Exact Mass525.03
IUPAC NameN-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
SMILESCNCCCOc1c(Br)cc(CCNC(=O)C(Cc2ccccc2)=NO)cc1Br
InChIInChI=1S/C21H25Br2N3O3/c1-24-9-5-11-29-20-17(22)12-16(13-18(20)23)8-10-25-21(27)19(26-28)14-15-6-3-2-4-7-15/h2-4,6-7,12-13,24,28H,5,8-11,14H2,1H3,(H,25,27)
InChIKeyVNDUXZIXUOPMIK-UHFFFAOYSA-N
XLogP3.93
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.26
LogP ≤ 53.93
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-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
CID 127039321
N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
CID 85154864
(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 11592301
(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)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide
CID 56589774
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)-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
(2Z)-3-[2-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 45265804
3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
CID 23427399
benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate
CID 11124764
(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 N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide?
The IUPAC name of N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide (CID 162856849) is N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide.
What is the SMILES notation for N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide?
The canonical SMILES for N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide is CNCCCOc1c(Br)cc(CCNC(=O)C(Cc2ccccc2)=NO)cc1Br.
What is the InChIKey of N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide?
The InChIKey is VNDUXZIXUOPMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Br2N3O3/c1-24-9-5-11-29-20-17(22)12-16(13-18(20)23)8-10-25-21(27)19(26-28)14-15-6-3-2-4-7-15/h2-4,6-7,12-13,24,28H,5,8-11,14H2,1H3,(H,25,27).
What are the key properties of N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide?
N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide has a molecular weight of 527.26 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide is sourced from PubChem (CID 162856849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).