(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide

C14H19Br2N3O3 — CID 56589774

IUPAC(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide
SMILESCNCCCNC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1)=N/O
InChIInChI=1S/C14H19Br2N3O3/c1-17-4-3-5-18-14(20)12(19-21)8-9-6-10(15)13(22-2)11(16)7-9/h6-7,17,21H,3-5,8H2,1-2H3,(H,18,20)/b19-12+
InChIKeyWSJXNKLYMMJIOZ-XDHOZWIPSA-N
MW437.13 g/mol
LogP2.32
Rot. Bonds8

About (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide

(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide (PubChem CID 56589774) has the molecular formula C14H19Br2N3O3 and a molecular weight of 437.13 g/mol. Its IUPAC name is (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide.

Molecular Properties

Compound Name(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide
PubChem CID56589774
Molecular FormulaC14H19Br2N3O3
Molecular Weight437.13 g/mol
Exact Mass434.98
IUPAC Name(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide
SMILESCNCCCNC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1)=N/O
InChIInChI=1S/C14H19Br2N3O3/c1-17-4-3-5-18-14(20)12(19-21)8-9-6-10(15)13(22-2)11(16)7-9/h6-7,17,21H,3-5,8H2,1-2H3,(H,18,20)/b19-12+
InChIKeyWSJXNKLYMMJIOZ-XDHOZWIPSA-N
XLogP2.32
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.13
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide?
The IUPAC name of (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide (CID 56589774) is (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide.
What is the SMILES notation for (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide?
The canonical SMILES for (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide is CNCCCNC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1)=N/O.
What is the InChIKey of (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide?
The InChIKey is WSJXNKLYMMJIOZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C14H19Br2N3O3/c1-17-4-3-5-18-14(20)12(19-21)8-9-6-10(15)13(22-2)11(16)7-9/h6-7,17,21H,3-5,8H2,1-2H3,(H,18,20)/b19-12+.
What are the key properties of (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide?
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide has a molecular weight of 437.13 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-hydroxyimino-N-[3-(methylamino)propyl]propanamide is sourced from PubChem (CID 56589774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).