N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide

C20H23Br2N3O3 — CID 85154864

IUPACN-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
SMILESNCCc1cc(Br)c(OCCCNC(=O)C(Cc2ccccc2)=NO)c(Br)c1
InChIInChI=1S/C20H23Br2N3O3/c21-16-11-15(7-8-23)12-17(22)19(16)28-10-4-9-24-20(26)18(25-27)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,27H,4,7-10,13,23H2,(H,24,26)
InChIKeyCXPVQEQTURRMQC-UHFFFAOYSA-N
MW513.23 g/mol
LogP3.67
Rot. Bonds10

About N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide

N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide (PubChem CID 85154864) has the molecular formula C20H23Br2N3O3 and a molecular weight of 513.23 g/mol. Its IUPAC name is N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
PubChem CID85154864
Molecular FormulaC20H23Br2N3O3
Molecular Weight513.23 g/mol
Exact Mass511.01
IUPAC NameN-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
SMILESNCCc1cc(Br)c(OCCCNC(=O)C(Cc2ccccc2)=NO)c(Br)c1
InChIInChI=1S/C20H23Br2N3O3/c21-16-11-15(7-8-23)12-17(22)19(16)28-10-4-9-24-20(26)18(25-27)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,27H,4,7-10,13,23H2,(H,24,26)
InChIKeyCXPVQEQTURRMQC-UHFFFAOYSA-N
XLogP3.67
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.23
LogP ≤ 53.67
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

N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
CID 162856849
(2E)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride
CID 10076080
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-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 11592301
(2E)-N-[4-(diaminomethylideneamino)butyl]-3-[3,5-dibromo-4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-hydroxyiminopropanamide;bis(2,2,2-trifluoroacetic acid)
CID 10101897
(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
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
benzyl N-[3-[2,6-dibromo-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]carbamate
CID 11124764

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide?
The IUPAC name of N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide (CID 85154864) is N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide.
What is the SMILES notation for N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide?
The canonical SMILES for N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide is NCCc1cc(Br)c(OCCCNC(=O)C(Cc2ccccc2)=NO)c(Br)c1.
What is the InChIKey of N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide?
The InChIKey is CXPVQEQTURRMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2N3O3/c21-16-11-15(7-8-23)12-17(22)19(16)28-10-4-9-24-20(26)18(25-27)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,27H,4,7-10,13,23H2,(H,24,26).
What are the key properties of N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide?
N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide has a molecular weight of 513.23 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide is sourced from PubChem (CID 85154864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).