[3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone

C22H25N3O3 — CID 24792948

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N4CCC(N(C)C)C4)cc3o2)cc1
InChIInChI=1S/C22H25N3O3/c1-24(2)17-10-11-25(14-17)22(26)16-6-9-19-20(13-16)28-21(23-19)12-15-4-7-18(27-3)8-5-15/h4-9,13,17H,10-12,14H2,1-3H3
InChIKeyKQZBHKVQRMDTAK-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.20
Rot. Bonds5

About [3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone

[3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone (PubChem CID 24792948) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
PubChem CID24792948
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N4CCC(N(C)C)C4)cc3o2)cc1
InChIInChI=1S/C22H25N3O3/c1-24(2)17-10-11-25(14-17)22(26)16-6-9-19-20(13-16)28-21(23-19)12-15-4-7-18(27-3)8-5-15/h4-9,13,17H,10-12,14H2,1-3H3
InChIKeyKQZBHKVQRMDTAK-UHFFFAOYSA-N
XLogP3.20
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone (CID 24792948) is [3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone is COc1ccc(Cc2nc3ccc(C(=O)N4CCC(N(C)C)C4)cc3o2)cc1.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
The InChIKey is KQZBHKVQRMDTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-24(2)17-10-11-25(14-17)22(26)16-6-9-19-20(13-16)28-21(23-19)12-15-4-7-18(27-3)8-5-15/h4-9,13,17H,10-12,14H2,1-3H3.
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone?
[3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone has a molecular weight of 379.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone is sourced from PubChem (CID 24792948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).