N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline

C23H20ClN3O3 — CID 22432817

IUPACN-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NC(c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1OC
InChIInChI=1S/C23H20ClN3O3/c1-28-19-13-12-18(14-20(19)29-2)25-21(15-8-10-17(24)11-9-15)23-27-26-22(30-23)16-6-4-3-5-7-16/h3-14,21,25H,1-2H3
InChIKeyZDLACXRYGRNNJC-UHFFFAOYSA-N
MW421.88 g/mol
LogP5.61
Rot. Bonds7

About N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline

N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline (PubChem CID 22432817) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
PubChem CID22432817
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC NameN-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NC(c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1OC
InChIInChI=1S/C23H20ClN3O3/c1-28-19-13-12-18(14-20(19)29-2)25-21(15-8-10-17(24)11-9-15)23-27-26-22(30-23)16-6-4-3-5-7-16/h3-14,21,25H,1-2H3
InChIKeyZDLACXRYGRNNJC-UHFFFAOYSA-N
XLogP5.61
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
CID 22432841
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 22432808
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 92656812
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxybenzamide
CID 20960141
3-chloro-N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methoxyaniline
CID 41142796
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700621
1-(3,4-dimethoxyphenyl)-3-[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 92710998
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067
4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 41142900

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline (CID 22432817) is N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline is COc1ccc(NC(c2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)cc1OC.
What is the InChIKey of N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline?
The InChIKey is ZDLACXRYGRNNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-28-19-13-12-18(14-20(19)29-2)25-21(15-8-10-17(24)11-9-15)23-27-26-22(30-23)16-6-4-3-5-7-16/h3-14,21,25H,1-2H3.
What are the key properties of N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline?
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline has a molecular weight of 421.88 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 22432817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).