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

C23H21N3O2 — CID 44581224

IUPACN-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3nc(-c4ccc(N(C)C)cc4)oc3c2)cc1
InChIInChI=1S/C23H21N3O2/c1-15-4-6-16(7-5-15)22(27)24-18-10-13-20-21(14-18)28-23(25-20)17-8-11-19(12-9-17)26(2)3/h4-14H,1-3H3,(H,24,27)
InChIKeyZJXGXQUMSMQMCO-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.12
Rot. Bonds4

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

N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-methylbenzamide (PubChem CID 44581224) 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]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-methylbenzamide
PubChem CID44581224
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3nc(-c4ccc(N(C)C)cc4)oc3c2)cc1
InChIInChI=1S/C23H21N3O2/c1-15-4-6-16(7-5-15)22(27)24-18-10-13-20-21(14-18)28-23(25-20)17-8-11-19(12-9-17)26(2)3/h4-14H,1-3H3,(H,24,27)
InChIKeyZJXGXQUMSMQMCO-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]-4-methylbenzamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-methylbenzamide (CID 44581224) is N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-methylbenzamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc3nc(-c4ccc(N(C)C)cc4)oc3c2)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-methylbenzamide?
The InChIKey is ZJXGXQUMSMQMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-15-4-6-16(7-5-15)22(27)24-18-10-13-20-21(14-18)28-23(25-20)17-8-11-19(12-9-17)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]-4-methylbenzamide?
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-6-yl]-4-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]-4-methylbenzamide is sourced from PubChem (CID 44581224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).