2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide

C22H26N4O2 — CID 46107699

IUPAC2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCCC1c1nc2cc(-c3ccc(N(C)C)cc3)ccc2o1
InChIInChI=1S/C22H26N4O2/c1-4-23-22(27)26-13-5-6-19(26)21-24-18-14-16(9-12-20(18)28-21)15-7-10-17(11-8-15)25(2)3/h7-12,14,19H,4-6,13H2,1-3H3,(H,23,27)
InChIKeyWFRIKRUJYNOPSC-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.43
Rot. Bonds4

About 2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide

2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide (PubChem CID 46107699) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
PubChem CID46107699
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCCC1c1nc2cc(-c3ccc(N(C)C)cc3)ccc2o1
InChIInChI=1S/C22H26N4O2/c1-4-23-22(27)26-13-5-6-19(26)21-24-18-14-16(9-12-20(18)28-21)15-7-10-17(11-8-15)25(2)3/h7-12,14,19H,4-6,13H2,1-3H3,(H,23,27)
InChIKeyWFRIKRUJYNOPSC-UHFFFAOYSA-N
XLogP4.43
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide?
The IUPAC name of 2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide (CID 46107699) is 2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide?
The canonical SMILES for 2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide is CCNC(=O)N1CCCC1c1nc2cc(-c3ccc(N(C)C)cc3)ccc2o1.
What is the InChIKey of 2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide?
The InChIKey is WFRIKRUJYNOPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-4-23-22(27)26-13-5-6-19(26)21-24-18-14-16(9-12-20(18)28-21)15-7-10-17(11-8-15)25(2)3/h7-12,14,19H,4-6,13H2,1-3H3,(H,23,27).
What are the key properties of 2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide?
2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 46107699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).