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

C13H15Cl2N4O2+ — CID 53274726

IUPACN-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESCNCc1c(NC(C)=O)on[n+]1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N4O2/c1-8(20)17-13-12(6-16-2)19(18-21-13)7-9-3-4-10(14)5-11(9)15/h3-5,16H,6-7H2,1-2H3/p+1
InChIKeyDRBZYYFGCWJOOJ-UHFFFAOYSA-O
MW330.20 g/mol
LogP2.00
Rot. Bonds5

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

N-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53274726) has the molecular formula C13H15Cl2N4O2+ and a molecular weight of 330.20 g/mol. Its IUPAC name is N-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide
PubChem CID53274726
Molecular FormulaC13H15Cl2N4O2+
Molecular Weight330.20 g/mol
Exact Mass329.06
IUPAC NameN-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESCNCc1c(NC(C)=O)on[n+]1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N4O2/c1-8(20)17-13-12(6-16-2)19(18-21-13)7-9-3-4-10(14)5-11(9)15/h3-5,16H,6-7H2,1-2H3/p+1
InChIKeyDRBZYYFGCWJOOJ-UHFFFAOYSA-O
XLogP2.00
TPSA71.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.00
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-(methylaminomethyl)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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide?
The IUPAC name of N-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide (CID 53274726) is N-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide.
What is the SMILES notation for N-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide?
The canonical SMILES for N-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide is CNCc1c(NC(C)=O)on[n+]1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide?
The InChIKey is DRBZYYFGCWJOOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14Cl2N4O2/c1-8(20)17-13-12(6-16-2)19(18-21-13)7-9-3-4-10(14)5-11(9)15/h3-5,16H,6-7H2,1-2H3/p+1.
What are the key properties of N-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide?
N-[3-[(2,4-dichlorophenyl)methyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 330.20 g/mol, XLogP of 2.00, 5 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-(methylaminomethyl)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53274726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).