[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium

C23H23ClN3O2+ — CID 9241821

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium
SMILESCC(C)[NH+](Cc1nnc(-c2ccc(Cl)cc2)o1)Cc1c(O)ccc2ccccc12
InChIInChI=1S/C23H22ClN3O2/c1-15(2)27(13-20-19-6-4-3-5-16(19)9-12-21(20)28)14-22-25-26-23(29-22)17-7-10-18(24)11-8-17/h3-12,15,28H,13-14H2,1-2H3/p+1
InChIKeyKSNRNGHLPXBGQU-UHFFFAOYSA-O
MW408.91 g/mol
LogP4.24
Rot. Bonds6

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium (PubChem CID 9241821) has the molecular formula C23H23ClN3O2+ and a molecular weight of 408.91 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium
PubChem CID9241821
Molecular FormulaC23H23ClN3O2+
Molecular Weight408.91 g/mol
Exact Mass408.15
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium
SMILESCC(C)[NH+](Cc1nnc(-c2ccc(Cl)cc2)o1)Cc1c(O)ccc2ccccc12
InChIInChI=1S/C23H22ClN3O2/c1-15(2)27(13-20-19-6-4-3-5-16(19)9-12-21(20)28)14-22-25-26-23(29-22)17-7-10-18(24)11-8-17/h3-12,15,28H,13-14H2,1-2H3/p+1
InChIKeyKSNRNGHLPXBGQU-UHFFFAOYSA-O
XLogP4.24
TPSA63.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-propan-2-ylazanium
CID 9241944
(2R)-1-[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]propan-2-ol
CID 94824043
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoic acid
CID 62637417
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926274
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]phthalazin-1-one
CID 9369120
2-(4-chlorophenoxy)ethyl-[(2-hydroxynaphthalen-1-yl)methyl]-methylazanium
CID 2515433
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 8699771
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine
CID 110652439
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104448
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43466953
(1R)-1-(4-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 9334600
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium (CID 9241821) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium is CC(C)[NH+](Cc1nnc(-c2ccc(Cl)cc2)o1)Cc1c(O)ccc2ccccc12.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium?
The InChIKey is KSNRNGHLPXBGQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22ClN3O2/c1-15(2)27(13-20-19-6-4-3-5-16(19)9-12-21(20)28)14-22-25-26-23(29-22)17-7-10-18(24)11-8-17/h3-12,15,28H,13-14H2,1-2H3/p+1.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium has a molecular weight of 408.91 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(2-hydroxynaphthalen-1-yl)methyl]-propan-2-ylazanium is sourced from PubChem (CID 9241821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).