[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone

C23H27N3O4 — CID 24791685

IUPAC[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N4CCN(C)C(C)C4)cc3o2)cc1OC
InChIInChI=1S/C23H27N3O4/c1-15-14-26(10-9-25(15)2)23(27)17-6-7-18-20(13-17)30-22(24-18)12-16-5-8-19(28-3)21(11-16)29-4/h5-8,11,13,15H,9-10,12,14H2,1-4H3
InChIKeyNYFOZLVGZIFOIG-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.21
Rot. Bonds5

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

[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone (PubChem CID 24791685) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone
PubChem CID24791685
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N4CCN(C)C(C)C4)cc3o2)cc1OC
InChIInChI=1S/C23H27N3O4/c1-15-14-26(10-9-25(15)2)23(27)17-6-7-18-20(13-17)30-22(24-18)12-16-5-8-19(28-3)21(11-16)29-4/h5-8,11,13,15H,9-10,12,14H2,1-4H3
InChIKeyNYFOZLVGZIFOIG-UHFFFAOYSA-N
XLogP3.21
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone (CID 24791685) is [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone is COc1ccc(Cc2nc3ccc(C(=O)N4CCN(C)C(C)C4)cc3o2)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is NYFOZLVGZIFOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-14-26(10-9-25(15)2)23(27)17-6-7-18-20(13-17)30-22(24-18)12-16-5-8-19(28-3)21(11-16)29-4/h5-8,11,13,15H,9-10,12,14H2,1-4H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone?
[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 409.49 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-(3,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 24791685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).