[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone

C21H22N2O4 — CID 24790468

IUPAC[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3o2)cc1OC
InChIInChI=1S/C21H22N2O4/c1-25-17-8-5-14(11-19(17)26-2)12-20-22-16-7-6-15(13-18(16)27-20)21(24)23-9-3-4-10-23/h5-8,11,13H,3-4,9-10,12H2,1-2H3
InChIKeyKTPSJUBXBDTUKZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.67
Rot. Bonds5

About [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone

[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 24790468) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID24790468
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3o2)cc1OC
InChIInChI=1S/C21H22N2O4/c1-25-17-8-5-14(11-19(17)26-2)12-20-22-16-7-6-15(13-18(16)27-20)21(24)23-9-3-4-10-23/h5-8,11,13H,3-4,9-10,12H2,1-2H3
InChIKeyKTPSJUBXBDTUKZ-UHFFFAOYSA-N
XLogP3.67
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone (CID 24790468) is [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone is COc1ccc(Cc2nc3ccc(C(=O)N4CCCC4)cc3o2)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KTPSJUBXBDTUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-17-8-5-14(11-19(17)26-2)12-20-22-16-7-6-15(13-18(16)27-20)21(24)23-9-3-4-10-23/h5-8,11,13H,3-4,9-10,12H2,1-2H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone?
[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 366.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 24790468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).