N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C16H16BrN3O3 — CID 91651576

IUPACN-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC(NC(=O)C1=COCCO1)c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C16H16BrN3O3/c1-10(19-16(21)14-9-22-6-7-23-14)15-18-8-13(20-15)11-2-4-12(17)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,18,20)(H,19,21)
InChIKeyXURKHUJKHRJGPS-UHFFFAOYSA-N
MW378.23 g/mol
LogP2.90
Rot. Bonds4

About N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 91651576) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID91651576
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC NameN-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC(NC(=O)C1=COCCO1)c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C16H16BrN3O3/c1-10(19-16(21)14-9-22-6-7-23-14)15-18-8-13(20-15)11-2-4-12(17)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,18,20)(H,19,21)
InChIKeyXURKHUJKHRJGPS-UHFFFAOYSA-N
XLogP2.90
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 91651576) is N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is CC(NC(=O)C1=COCCO1)c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is XURKHUJKHRJGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-10(19-16(21)14-9-22-6-7-23-14)15-18-8-13(20-15)11-2-4-12(17)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 378.23 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 91651576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).