N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide

C21H24Br3N3O4 — CID 85038882

IUPACN-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
SMILESCOc1c(Br)cc(CC(=NO)C(=O)NCCCOc2ccc(CCN)cc2Br)cc1Br
InChIInChI=1S/C21H24Br3N3O4/c1-30-20-16(23)10-14(11-17(20)24)12-18(27-29)21(28)26-7-2-8-31-19-4-3-13(5-6-25)9-15(19)22/h3-4,9-11,29H,2,5-8,12,25H2,1H3,(H,26,28)
InChIKeyDJJKDYYBOSZKDA-UHFFFAOYSA-N
MW622.15 g/mol
LogP4.44
Rot. Bonds11

About N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide

N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide (PubChem CID 85038882) has the molecular formula C21H24Br3N3O4 and a molecular weight of 622.15 g/mol. Its IUPAC name is N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide.

Molecular Properties

Compound NameN-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
PubChem CID85038882
Molecular FormulaC21H24Br3N3O4
Molecular Weight622.15 g/mol
Exact Mass618.93
IUPAC NameN-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
SMILESCOc1c(Br)cc(CC(=NO)C(=O)NCCCOc2ccc(CCN)cc2Br)cc1Br
InChIInChI=1S/C21H24Br3N3O4/c1-30-20-16(23)10-14(11-17(20)24)12-18(27-29)21(28)26-7-2-8-31-19-4-3-13(5-6-25)9-15(19)22/h3-4,9-11,29H,2,5-8,12,25H2,1H3,(H,26,28)
InChIKeyDJJKDYYBOSZKDA-UHFFFAOYSA-N
XLogP4.44
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.15
LogP ≤ 54.44
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-[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)-N-(6-aminohexyl)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide;hydrochloride
CID 10076080
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyiminopropanamide
CID 127039321
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide
CID 56589774
(2E)-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 11635621
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
(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 10552935
methyl N-[3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]propyl]-N-methylcarbamate
CID 10985336
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
N-[2-[3,5-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
CID 162856849
(2E)-3-[2-(3-aminopropoxy)-3,5-dibromophenyl]-N-[2-(4-chlorophenyl)ethyl]-2-hydroxyiminopropanamide;hydrochloride
CID 11650000

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide?
The IUPAC name of N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide (CID 85038882) is N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide.
What is the SMILES notation for N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide?
The canonical SMILES for N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide is COc1c(Br)cc(CC(=NO)C(=O)NCCCOc2ccc(CCN)cc2Br)cc1Br.
What is the InChIKey of N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide?
The InChIKey is DJJKDYYBOSZKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br3N3O4/c1-30-20-16(23)10-14(11-17(20)24)12-18(27-29)21(28)26-7-2-8-31-19-4-3-13(5-6-25)9-15(19)22/h3-4,9-11,29H,2,5-8,12,25H2,1H3,(H,26,28).
What are the key properties of N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide?
N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide has a molecular weight of 622.15 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyiminopropanamide is sourced from PubChem (CID 85038882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).