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

C21H25N3O2 — CID 24751161

IUPACN-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide
SMILESCCN(CC)c1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1
InChIInChI=1S/C21H25N3O2/c1-5-24(6-2)17-10-7-15(8-11-17)21-23-18-13-16(9-12-19(18)26-21)22-20(25)14(3)4/h7-14H,5-6H2,1-4H3,(H,22,25)
InChIKeyFXZOALWZEQOWBL-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.94
Rot. Bonds6

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

N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide (PubChem CID 24751161) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide
PubChem CID24751161
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide
SMILESCCN(CC)c1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1
InChIInChI=1S/C21H25N3O2/c1-5-24(6-2)17-10-7-15(8-11-17)21-23-18-13-16(9-12-19(18)26-21)22-20(25)14(3)4/h7-14H,5-6H2,1-4H3,(H,22,25)
InChIKeyFXZOALWZEQOWBL-UHFFFAOYSA-N
XLogP4.94
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.94
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide?
The IUPAC name of N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide (CID 24751161) is N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide is CCN(CC)c1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1.
What is the InChIKey of N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide?
The InChIKey is FXZOALWZEQOWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-5-24(6-2)17-10-7-15(8-11-17)21-23-18-13-16(9-12-19(18)26-21)22-20(25)14(3)4/h7-14H,5-6H2,1-4H3,(H,22,25).
What are the key properties of N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide?
N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide has a molecular weight of 351.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 24751161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).