2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide

C24H22ClN3O2 — CID 22777282

IUPAC2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
SMILESCCN(CC)c1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3o2)cc1
InChIInChI=1S/C24H22ClN3O2/c1-3-28(4-2)18-12-9-16(10-13-18)24-27-21-15-17(11-14-22(21)30-24)26-23(29)19-7-5-6-8-20(19)25/h5-15H,3-4H2,1-2H3,(H,26,29)
InChIKeyUXEIZGGUYHAJLG-UHFFFAOYSA-N
MW419.91 g/mol
LogP6.25
Rot. Bonds6

About 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide

2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide (PubChem CID 22777282) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
PubChem CID22777282
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
SMILESCCN(CC)c1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3o2)cc1
InChIInChI=1S/C24H22ClN3O2/c1-3-28(4-2)18-12-9-16(10-13-18)24-27-21-15-17(11-14-22(21)30-24)26-23(29)19-7-5-6-8-20(19)25/h5-15H,3-4H2,1-2H3,(H,26,29)
InChIKeyUXEIZGGUYHAJLG-UHFFFAOYSA-N
XLogP6.25
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23095989
N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-methylbenzamide
CID 19630862
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
CID 23095673
2-chloro-N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23969242
3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide
CID 69292426
2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 21212589
N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]pentanamide
CID 21229547
2-chloro-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126393
4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 23095104
2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958
2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4623545
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
CID 2840256

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide (CID 22777282) is 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide is CCN(CC)c1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3o2)cc1.
What is the InChIKey of 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is UXEIZGGUYHAJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-3-28(4-2)18-12-9-16(10-13-18)24-27-21-15-17(11-14-22(21)30-24)26-23(29)19-7-5-6-8-20(19)25/h5-15H,3-4H2,1-2H3,(H,26,29).
What are the key properties of 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide?
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 419.91 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 22777282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).