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

C22H17Cl2N3O2 — CID 22432841

IUPAC3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C22H17Cl2N3O2/c1-28-19-11-10-17(13-18(19)24)25-20(15-8-5-9-16(23)12-15)22-27-26-21(29-22)14-6-3-2-4-7-14/h2-13,20,25H,1H3
InChIKeyIUXACZPAJHGBLT-UHFFFAOYSA-N
MW426.30 g/mol
LogP6.25
Rot. Bonds6

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

3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline (PubChem CID 22432841) has the molecular formula C22H17Cl2N3O2 and a molecular weight of 426.30 g/mol. Its IUPAC name is 3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
PubChem CID22432841
Molecular FormulaC22H17Cl2N3O2
Molecular Weight426.30 g/mol
Exact Mass425.07
IUPAC Name3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1Cl
InChIInChI=1S/C22H17Cl2N3O2/c1-28-19-11-10-17(13-18(19)24)25-20(15-8-5-9-16(23)12-15)22-27-26-21(29-22)14-6-3-2-4-7-14/h2-13,20,25H,1H3
InChIKeyIUXACZPAJHGBLT-UHFFFAOYSA-N
XLogP6.25
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
CID 22432817
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700621
3-chloro-N-[(S)-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methoxyaniline
CID 41142796
N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
CID 28777194
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 22433067
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
3-chloro-N-[(2-chloro-4-fluorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
CID 22433293
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
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
1-(3,4-dimethoxyphenyl)-3-[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 92710998
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline?
The IUPAC name of 3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline (CID 22432841) is 3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for 3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline?
The canonical SMILES for 3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline is COc1ccc(NC(c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline?
The InChIKey is IUXACZPAJHGBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2/c1-28-19-11-10-17(13-18(19)24)25-20(15-8-5-9-16(23)12-15)22-27-26-21(29-22)14-6-3-2-4-7-14/h2-13,20,25H,1H3.
What are the key properties of 3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline?
3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline has a molecular weight of 426.30 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 22432841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).