N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide

C23H21N3O2 — CID 44581250

IUPACN-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc2nc(-c3ccc(N(C)C)cc3)oc2c1
InChIInChI=1S/C23H21N3O2/c1-15-6-4-5-7-19(15)22(27)24-17-10-13-20-21(14-17)28-23(25-20)16-8-11-18(12-9-16)26(2)3/h4-14H,1-3H3,(H,24,27)
InChIKeyYFOIWWRKWFHWGS-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.12
Rot. Bonds4

About N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide

N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide (PubChem CID 44581250) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide
PubChem CID44581250
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc2nc(-c3ccc(N(C)C)cc3)oc2c1
InChIInChI=1S/C23H21N3O2/c1-15-6-4-5-7-19(15)22(27)24-17-10-13-20-21(14-17)28-23(25-20)16-8-11-18(12-9-16)26(2)3/h4-14H,1-3H3,(H,24,27)
InChIKeyYFOIWWRKWFHWGS-UHFFFAOYSA-N
XLogP5.12
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.12
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-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide (CID 44581250) is N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc2nc(-c3ccc(N(C)C)cc3)oc2c1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide?
The InChIKey is YFOIWWRKWFHWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-15-6-4-5-7-19(15)22(27)24-17-10-13-20-21(14-17)28-23(25-20)16-8-11-18(12-9-16)26(2)3/h4-14H,1-3H3,(H,24,27).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide?
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide has a molecular weight of 371.44 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-2-methylbenzamide is sourced from PubChem (CID 44581250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).