N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide

C13H14Cl2N3O3+ — CID 53274838

IUPACN-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESCC(=O)Nc1on[n+](Cc2ccc(Cl)cc2Cl)c1C(C)O
InChIInChI=1S/C13H13Cl2N3O3/c1-7(19)12-13(16-8(2)20)21-17-18(12)6-9-3-4-10(14)5-11(9)15/h3-5,7,19H,6H2,1-2H3/p+1
InChIKeyNMDDYKUWYUZHDL-UHFFFAOYSA-O
MW331.18 g/mol
LogP2.33
Rot. Bonds4

About N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide

N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53274838) has the molecular formula C13H14Cl2N3O3+ and a molecular weight of 331.18 g/mol. Its IUPAC name is N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide
PubChem CID53274838
Molecular FormulaC13H14Cl2N3O3+
Molecular Weight331.18 g/mol
Exact Mass330.04
IUPAC NameN-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESCC(=O)Nc1on[n+](Cc2ccc(Cl)cc2Cl)c1C(C)O
InChIInChI=1S/C13H13Cl2N3O3/c1-7(19)12-13(16-8(2)20)21-17-18(12)6-9-3-4-10(14)5-11(9)15/h3-5,7,19H,6H2,1-2H3/p+1
InChIKeyNMDDYKUWYUZHDL-UHFFFAOYSA-O
XLogP2.33
TPSA79.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53274726
2-chloro-N-[3-[(2,4-dichlorophenyl)methyl]oxadiazol-3-ium-5-yl]acetamide
CID 53275505
2-acetamido-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24647201
1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455227
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
N-[2-acetamido-5-[3-(2,4-dichlorophenyl)propyl]-6-methylpyrimidin-4-yl]acetamide
CID 134125421
1,3-bis(2,4-dichlorophenyl)propan-2-ol
CID 63410533
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63346765
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346217
N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
CID 19862165
N-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 711646
2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
CID 13034852

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide?
The IUPAC name of N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide (CID 53274838) is N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide.
What is the SMILES notation for N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide?
The canonical SMILES for N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide is CC(=O)Nc1on[n+](Cc2ccc(Cl)cc2Cl)c1C(C)O.
What is the InChIKey of N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide?
The InChIKey is NMDDYKUWYUZHDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13Cl2N3O3/c1-7(19)12-13(16-8(2)20)21-17-18(12)6-9-3-4-10(14)5-11(9)15/h3-5,7,19H,6H2,1-2H3/p+1.
What are the key properties of N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide?
N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 331.18 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-dichlorophenyl)methyl]-4-(1-hydroxyethyl)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53274838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).