N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate

C19H20ClN5O2 — CID 173258945

IUPACN-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate
SMILESCN(C)C(C[n+]1cc(N=C([O-])Nc2ccc(Cl)cc2)on1)c1ccccc1
InChIInChI=1S/C19H20ClN5O2/c1-24(2)17(14-6-4-3-5-7-14)12-25-13-18(27-23-25)22-19(26)21-16-10-8-15(20)9-11-16/h3-11,13,17H,12H2,1-2H3,(H-,21,22,23,26)
InChIKeyLMTLPMAKNANRKW-UHFFFAOYSA-N
MW385.86 g/mol
LogP2.38
Rot. Bonds6

About N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate

N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate (PubChem CID 173258945) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate
PubChem CID173258945
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC NameN-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate
SMILESCN(C)C(C[n+]1cc(N=C([O-])Nc2ccc(Cl)cc2)on1)c1ccccc1
InChIInChI=1S/C19H20ClN5O2/c1-24(2)17(14-6-4-3-5-7-14)12-25-13-18(27-23-25)22-19(26)21-16-10-8-15(20)9-11-16/h3-11,13,17H,12H2,1-2H3,(H-,21,22,23,26)
InChIKeyLMTLPMAKNANRKW-UHFFFAOYSA-N
XLogP2.38
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate 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

Mesocarb
CID 9551611
Sydnone imine, N-((3,4-dichlorophenyl)carbamoyl)-3-phenethyl-
CID 9588049
Sydnone imine, 3-phenethyl-N-((alpha,alpha,alpha-trifluoro-m-tolyl)carbamoyl)-
CID 9588050
Sydnone imine, 3-(alpha-methylphenethyl)-N-((alpha,alpha,alpha-trifluoro-m-tolyl)carbamoyl)-
CID 9588054
N-phenyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 71932
Sydnone imine, N-((p-bromophenyl)carbamoyl)-3-(alpha-methylphenethyl)-
CID 9587902
Sydnone imine, N-((cyclohexylamino)carbonyl)-3-(1-methyl-2-phenylethyl)-
CID 3053794
Sydnone imine, N-(((4-aminophenyl)amino)carbonyl)-3-(1-methyl-2-phenylethyl)-, dihydrochloride
CID 3088176
Sydnone imine, N-(((4-methylphenyl)amino)carbonyl)-3-(1-methyl-2-phenylethyl)-
CID 9588051
Sydnone imine, N-((p-chlorophenyl)carbamoyl)-3-(alpha-methylphenethyl)-
CID 9588052
Sydnone imine, N-((3,4-dichlorophenyl)carbamoyl)-3-(alpha-methylphenethyl)-
CID 9588053
Sydnone imine, N-((p-chlorophenyl)carbamoyl)-3-phenethyl-
CID 9588280

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate?
The IUPAC name of N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate (CID 173258945) is N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate.
What is the SMILES notation for N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate?
The canonical SMILES for N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate is CN(C)C(C[n+]1cc(N=C([O-])Nc2ccc(Cl)cc2)on1)c1ccccc1.
What is the InChIKey of N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate?
The InChIKey is LMTLPMAKNANRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-24(2)17(14-6-4-3-5-7-14)12-25-13-18(27-23-25)22-19(26)21-16-10-8-15(20)9-11-16/h3-11,13,17H,12H2,1-2H3,(H-,21,22,23,26).
What are the key properties of N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate?
N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate has a molecular weight of 385.86 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N'-[3-[2-(dimethylamino)-2-phenylethyl]oxadiazol-3-ium-5-yl]carbamimidate is sourced from PubChem (CID 173258945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).