4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

C22H25ClN6O2 — CID 111612185

IUPAC4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H25ClN6O2/c1-4-24-22(25-13-15-5-7-17(8-6-15)21(30)29(2)3)26-14-19-27-20(28-31-19)16-9-11-18(23)12-10-16/h5-12H,4,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyNLOULOFISPKAIS-UHFFFAOYSA-N
MW440.94 g/mol
LogP3.35
Rot. Bonds7

About 4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111612185) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111612185
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H25ClN6O2/c1-4-24-22(25-13-15-5-7-17(8-6-15)21(30)29(2)3)26-14-19-27-20(28-31-19)16-9-11-18(23)12-10-16/h5-12H,4,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyNLOULOFISPKAIS-UHFFFAOYSA-N
XLogP3.35
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[ethylamino-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874056
4-[[[ethylamino-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111602054
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111612637
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873107
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
CID 6463409
2-benzyl-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111554815
4-[[[[3-(4-chlorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874461
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111612799
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111612328
4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111131702
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111612213

Frequently Asked Questions

What is the IUPAC name of 4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111612185) is 4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is NLOULOFISPKAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-4-24-22(25-13-15-5-7-17(8-6-15)21(30)29(2)3)26-14-19-27-20(28-31-19)16-9-11-18(23)12-10-16/h5-12H,4,13-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 440.94 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111612185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).