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

C24H29N3O5 — CID 24818956

IUPAC[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)CC1
InChIInChI=1S/C24H29N3O5/c1-29-13-12-26-8-10-27(11-9-26)24(28)18-5-6-19-21(16-18)32-23(25-19)15-17-4-7-20(30-2)22(14-17)31-3/h4-7,14,16H,8-13,15H2,1-3H3
InChIKeyMKBXYVIVKHASKA-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.84
Rot. Bonds8

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

[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 24818956) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
PubChem CID24818956
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)CC1
InChIInChI=1S/C24H29N3O5/c1-29-13-12-26-8-10-27(11-9-26)24(28)18-5-6-19-21(16-18)32-23(25-19)15-17-4-7-20(30-2)22(14-17)31-3/h4-7,14,16H,8-13,15H2,1-3H3
InChIKeyMKBXYVIVKHASKA-UHFFFAOYSA-N
XLogP2.84
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (CID 24818956) is [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is COCCN1CCN(C(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)CC1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The InChIKey is MKBXYVIVKHASKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-29-13-12-26-8-10-27(11-9-26)24(28)18-5-6-19-21(16-18)32-23(25-19)15-17-4-7-20(30-2)22(14-17)31-3/h4-7,14,16H,8-13,15H2,1-3H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
[2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 439.51 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-6-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24818956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).