3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide

C16H19BrN2O5 — CID 58234985

IUPAC3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide
SMILESCN(C)C(=O)c1cc(Br)c(O)c(C(=O)CC(=O)N2CCOCC2)c1
InChIInChI=1S/C16H19BrN2O5/c1-18(2)16(23)10-7-11(15(22)12(17)8-10)13(20)9-14(21)19-3-5-24-6-4-19/h7-8,22H,3-6,9H2,1-2H3
InChIKeyKOTHUJHCAJVQNV-UHFFFAOYSA-N
MW399.24 g/mol
LogP1.29
Rot. Bonds4

About 3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide

3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide (PubChem CID 58234985) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide
PubChem CID58234985
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide
SMILESCN(C)C(=O)c1cc(Br)c(O)c(C(=O)CC(=O)N2CCOCC2)c1
InChIInChI=1S/C16H19BrN2O5/c1-18(2)16(23)10-7-11(15(22)12(17)8-10)13(20)9-14(21)19-3-5-24-6-4-19/h7-8,22H,3-6,9H2,1-2H3
InChIKeyKOTHUJHCAJVQNV-UHFFFAOYSA-N
XLogP1.29
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide?
The IUPAC name of 3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide (CID 58234985) is 3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide.
What is the SMILES notation for 3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide?
The canonical SMILES for 3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide is CN(C)C(=O)c1cc(Br)c(O)c(C(=O)CC(=O)N2CCOCC2)c1.
What is the InChIKey of 3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide?
The InChIKey is KOTHUJHCAJVQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-18(2)16(23)10-7-11(15(22)12(17)8-10)13(20)9-14(21)19-3-5-24-6-4-19/h7-8,22H,3-6,9H2,1-2H3.
What are the key properties of 3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide?
3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide has a molecular weight of 399.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-N,N-dimethyl-5-(3-morpholin-4-yl-3-oxopropanoyl)benzamide is sourced from PubChem (CID 58234985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).